Common name
3-sulfanylpropan-1-ol
IUPAC name
3-sulfanylpropan-1-ol
SMILES
C(CCO)S
Common name
3-sulfanylpropan-1-ol
IUPAC name
3-sulfanylpropan-1-ol
SMILES
C(CCO)S
INCHI
InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2
FORMULA
C3H8OS
Common name
3-sulfanylpropan-1-ol
IUPAC name
3-sulfanylpropan-1-ol
Molecular weight
92.160
clogP
0.386
clogS
-0.536
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
59.03
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00108 | Nelfinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; 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); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiviral drugs in the treatment of HIV in both adults and children. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ioe_ligand_3_25.mol2 | 3ioe | 1 | -5.66 | C(CCO)S | 5 |
| 3ips_ligand_4_140.mol2 | 3ips | 1 | -5.64 | OCCCS | 5 |
| 3ekx_ligand_3_77.mol2 | 3ekx | 1 | -5.42 | C(CO)CS | 5 |
| 2pyn_ligand_3_104.mol2 | 2pyn | 1 | -5.41 | SCCCO | 5 |
| 2q63_ligand_3_104.mol2 | 2q63 | 1 | -5.41 | C(CCO)S | 5 |
| 2q64_ligand_3_104.mol2 | 2q64 | 1 | -5.41 | C(CO)CS | 5 |
| 3el5_ligand_3_104.mol2 | 3el5 | 1 | -5.41 | C(CO)CS | 5 |
| 2pym_ligand_3_104.mol2 | 2pym | 1 | -5.40 | C(O)CCS | 5 |
| 2r5q_ligand_3_104.mol2 | 2r5q | 1 | -5.40 | C(CCO)S | 5 |
| 3gss_ligand_3_453.mol2 | 3gss | 1 | -5.39 | C(CO)CS | 5 |
116 ,
12
