Common name
(2R)-4-sulfanylbutan-2-ol
IUPAC name
(2R)-4-sulfanylbutan-2-ol
SMILES
SCCC(C)O
Common name
(2R)-4-sulfanylbutan-2-ol
IUPAC name
(2R)-4-sulfanylbutan-2-ol
SMILES
SCCC(C)O
INCHI
InChI=1S/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3/t4-/m1/s1
FORMULA
C4H10OS
Common name
(2R)-4-sulfanylbutan-2-ol
IUPAC name
(2R)-4-sulfanylbutan-2-ol
Molecular weight
106.187
clogP
0.569
clogS
-0.592
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 |
|---|---|---|---|---|---|
| 3ekx_ligand_4_114.mol2 | 3ekx | 1 | -5.76 | C([C@H](O)C)CS | 6 |
| 3el5_ligand_4_179.mol2 | 3el5 | 1 | -5.76 | SCC[C@H](O)C | 6 |
| 2pyn_ligand_4_179.mol2 | 2pyn | 1 | -5.75 | SCC[C@@H](C)O | 6 |
| 2q63_ligand_4_179.mol2 | 2q63 | 1 | -5.75 | SCC[C@H](O)C | 6 |
| 2r5q_ligand_4_179.mol2 | 2r5q | 1 | -5.75 | SCC[C@H](O)C | 6 |
| 2pym_ligand_4_179.mol2 | 2pym | 1 | -5.74 | [C@H](O)(CCS)C | 6 |
| 2q64_ligand_4_179.mol2 | 2q64 | 1 | -5.74 | SCC[C@H](O)C | 6 |
| 1ohr_ligand_4_142.mol2 | 1ohr | 1 | -5.72 | C[C@@H](O)CCS | 6 |
| 3el0_ligand_4_114.mol2 | 3el0 | 1 | -5.59 | SCC[C@@H](C)O | 6 |
| 3gss_ligand_4_1364.mol2 | 3gss | 0.923077 | -5.94 | [C@@H](CC)(CO)CS | 7 |
549 ,
55
