Common name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
IUPAC name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
SMILES
c1(ccccc1)C([S](C)O)c2ccccc2
Common name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
IUPAC name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
SMILES
c1(ccccc1)C([S](C)O)c2ccccc2
INCHI
InChI=1S/C14H15OS/c1-16(15)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3
FORMULA
C14H15OS
Common name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
IUPAC name
[[hydroxy(methyl)-λ3-sulfanyl]-phenyl-methyl]benzene
Molecular weight
231.333
clogP
2.064
clogS
-3.383
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00609 | Modafinil |
|
Central Nervous System Stimulants; Appetite Depressants; Neuroprotective Agents; Stimulants; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP3A Inducers; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Wakefulness-Promoting Agents; | To improve wakefulness in patients with excessive daytime sleepiness (EDS) associated with narcolepsy. |
| FDBD01414 | Armodafinil |
|
Central Nervous System Stimulants; Neuroprotective Agents; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Wakefulness-Promoting Agents; | Investigated for use/treatment in sleep disorders, obstructive sleep apnea, schizophrenia and schizoaffective disorders, depression, and bipolar disorders. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ew2_ligand_3_100.mol2 | 4ew2 | 0.74359 | -6.23 | S(C)[C@@H](C)c1ccccc1 | 10 |
| 4ew3_ligand_3_100.mol2 | 4ew3 | 0.74359 | -6.23 | C[C@@H](SC)c1ccccc1 | 10 |
| 4qy3_ligand_2_2.mol2 | 4qy3 | 0.641026 | -5.69 | C(SO)c1ccccc1 | 9 |
| 2hh5_ligand_2_1.mol2 | 2hh5 | 0.625 | -6.47 | c1(ccccc1)C[S](O)O | 10 |
| 2hhn_ligand_2_1.mol2 | 2hhn | 0.625 | -6.41 | O[S](O)Cc1ccccc1 | 10 |
| 3c1k_ligand_2_0.mol2 | 3c1k | 0.625 | -6.19 | [S](O)(O)Cc1ccccc1 | 10 |
| 1tqf_ligand_2_1.mol2 | 1tqf | 0.625 | -5.59 | C(c1ccccc1)[S](O)O | 10 |
| 2x2r_ligand_3_19.mol2 | 2x2r | 0.615385 | -6.62 | c1(ccccc1)CSC | 9 |
1125 ,
113
