Common name
[(1R)-1-methylsulfanylethyl]benzene
IUPAC name
[(1R)-1-methylsulfanylethyl]benzene
SMILES
CSC(C)c1ccccc1
Common name
[(1R)-1-methylsulfanylethyl]benzene
IUPAC name
[(1R)-1-methylsulfanylethyl]benzene
SMILES
CSC(C)c1ccccc1
INCHI
InChI=1S/C9H12S/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1
FORMULA
C9H12S
Common name
[(1R)-1-methylsulfanylethyl]benzene
IUPAC name
[(1R)-1-methylsulfanylethyl]benzene
Molecular weight
152.257
clogP
2.889
clogS
-2.556
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total Polar
Surface Area
25.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ew2_ligand_3_100.mol2 | 4ew2 | 1 | -6.23 | S(C)[C@@H](C)c1ccccc1 | 10 |
| 4ew3_ligand_3_100.mol2 | 4ew3 | 1 | -6.23 | C[C@@H](SC)c1ccccc1 | 10 |
| 2x2r_ligand_3_19.mol2 | 2x2r | 0.827586 | -6.62 | c1(ccccc1)CSC | 9 |
| 4bbg_ligand_3_20.mol2 | 4bbg | 0.827586 | -6.56 | C(c1ccccc1)SC | 9 |
| 2x2r_ligand_3_2.mol2 | 2x2r | 0.827586 | -6.52 | S(C)Cc1ccccc1 | 9 |
| 2xae_ligand_3_12.mol2 | 2xae | 0.827586 | -6.52 | c1ccccc1CSC | 9 |
1102 ,
111
