Common name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
IUPAC name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
SMILES
C[S](O)Cc1ccccc1
Common name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
IUPAC name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
SMILES
C[S](O)Cc1ccccc1
INCHI
InChI=1S/C8H11OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
FORMULA
C8H11OS
Common name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
IUPAC name
[hydroxy(methyl)-λ3-sulfanyl]methylbenzene
Molecular weight
155.237
clogP
0.640
clogS
-1.956
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 4qy3_ligand_2_2.mol2 | 4qy3 | 0.833333 | -5.69 | C(SO)c1ccccc1 | 9 |
| 2hh5_ligand_2_1.mol2 | 2hh5 | 0.806452 | -6.47 | c1(ccccc1)C[S](O)O | 10 |
| 2hhn_ligand_2_1.mol2 | 2hhn | 0.806452 | -6.41 | O[S](O)Cc1ccccc1 | 10 |
| 3c1k_ligand_2_0.mol2 | 3c1k | 0.806452 | -6.19 | [S](O)(O)Cc1ccccc1 | 10 |
| 1tqf_ligand_2_1.mol2 | 1tqf | 0.806452 | -5.59 | C(c1ccccc1)[S](O)O | 10 |
| 2x2r_ligand_3_19.mol2 | 2x2r | 0.8 | -6.62 | c1(ccccc1)CSC | 9 |
| 4bbg_ligand_3_20.mol2 | 4bbg | 0.8 | -6.56 | C(c1ccccc1)SC | 9 |
2674 ,
268
