Common name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
IUPAC name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
SMILES
O(c1ccc(cc1)[S](O)O)CC
Common name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
IUPAC name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
SMILES
O(c1ccc(cc1)[S](O)O)CC
INCHI
InChI=1S/C8H11O3S/c1-2-11-7-3-5-8(6-4-7)12(9)10/h3-6,9-10H,2H2,1H3
FORMULA
C8H11O3S
Common name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
IUPAC name
1-(dihydroxy-λ3-sulfanyl)-4-ethoxy-benzene
Molecular weight
187.236
clogP
-0.301
clogS
-1.290
Frequency
0.0007
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
49.69
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00091 | Sildenafil |
|
Vasodilator Agents; Phosphodiesterase 5 Inhibitors; Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Cytochrome P-450 CYP2C9 Inhibitors; Urological Agents; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of erectile dysfunction and to relieve symptoms of pulmonary arterial hypertension (PAH). |
| FDBD00722 | Vardenafil |
|
Vasodilator Agents; Phosphodiesterase 5 Inhibitors; Anti-Impotence Agents; Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Urological Agents; CYP3A4 Inhibitors; | Used for the treatment of erectile dysfunction. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ow2_ligand_2_0.mol2 | 2ow2 | 0.894737 | -6.71 | [S](O)(O)c1ccc(OC)cc1 | 11 |
| 2i47_ligand_3_52.mol2 | 2i47 | 0.894737 | -6.59 | [S](O)(O)c1ccc(cc1)OC | 11 |
| 3b92_ligand_3_1.mol2 | 3b92 | 0.894737 | -6.59 | O[S](O)c1ccc(cc1)OC | 11 |
| 1y6a_ligand_2_6.mol2 | 1y6a | 0.894737 | -6.06 | O[S](O)c1ccc(OC)cc1 | 11 |
| 2ow1_ligand_3_0.mol2 | 2ow1 | 0.809524 | -8.02 | O(c1ccccc1)c1ccc([S](O)O)cc1 | 16 |
| 3b8z_ligand_3_0.mol2 | 3b8z | 0.809524 | -7.99 | c1(ccc(cc1)Oc1ccccc1)[S](O)O | 16 |
| 966c_ligand_3_0.mol2 | 966c | 0.809524 | -7.63 | c1cc(ccc1)Oc1ccc(cc1)[S](O)O | 16 |
| 1rd4_ligand_3_19.mol2 | 1rd4 | 0.682927 | -7.02 | Sc1c(OCC)cccc1 | 10 |
172 ,
18
