Common name
propane-1-sulfonic acid
IUPAC name
propane-1-sulfonic acid
SMILES
CCCS(=O)(=O)O
Common name
propane-1-sulfonic acid
IUPAC name
propane-1-sulfonic acid
SMILES
CCCS(=O)(=O)O
INCHI
InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)
FORMULA
C3H8O3S
Common name
propane-1-sulfonic acid
IUPAC name
propane-1-sulfonic acid
Molecular weight
124.159
clogP
-0.533
clogS
-0.383
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
54.37
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00524 | Acamprosate |
|
Alcohol Deterrents; Nervous System; Drugs Used in Addictive Disorders; Drugs Used in Alcohol Dependence; | For the maintenance of abstinence from alcohol in patients with alcohol dependence who are abstinent at treatment initiation. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5cs3_ligand_2_0.mol2 | 5cs3 | 1 | -5.92 | CCCS(=O)(=O)O | 7 |
| 2zcs_ligand_2_12.mol2 | 2zcs | 1 | -5.87 | CCCS(=O)(=O)O | 7 |
| 2zcq_ligand_2_18.mol2 | 2zcq | 1 | -5.86 | CCCS(=O)(=O)O | 7 |
| 2zcr_ligand_2_33.mol2 | 2zcr | 1 | -5.64 | C(S(=O)(=O)O)CC | 7 |
| 2axi_ligand_2_2.mol2 | 2axi | 1 | -5.43 | C(C)CS(=O)(=O)O | 7 |
| 2zcs_ligand_3_16.mol2 | 2zcs | 0.8 | -6.06 | CCCCS(=O)(=O)O | 8 |
| 2zcq_ligand_3_31.mol2 | 2zcq | 0.8 | -5.97 | C(CCS(=O)(=O)O)C | 8 |
| 2zcr_ligand_3_80.mol2 | 2zcr | 0.8 | -5.74 | C(S(=O)(=O)O)CCC | 8 |
130 ,
14
