Common name
dithiolane
IUPAC name
dithiolane
SMILES
S1SCCC1
Common name
dithiolane
IUPAC name
dithiolane
SMILES
S1SCCC1
INCHI
InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2
FORMULA
C3H6S2
Common name
dithiolane
IUPAC name
dithiolane
Molecular weight
106.210
clogP
2.542
clogS
-0.862
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
50.6
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00055 | Lipoic Acid |
|
Vitamin B Complex; Antioxidants; Dietary Supplements; Micronutrients; Supplements; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | For nutritional supplementation, also for treating dietary shortage or imbalance. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m8u_ligand_4_1890.mol2 | 3m8u | 0.642857 | -5.62 | S(C)SCC | 5 |
| 3m8u_ligand_4_2076.mol2 | 3m8u | 0.642857 | -5.62 | S(SC)CC | 5 |
| 4f0c_ligand_4_1890.mol2 | 4f0c | 0.642857 | -5.56 | S(C)SCC | 5 |
| 4zb8_ligand_4_1890.mol2 | 4zb8 | 0.642857 | -5.56 | CSSCC | 5 |
| 4f0c_ligand_4_2076.mol2 | 4f0c | 0.642857 | -5.50 | S(SC)CC | 5 |
| 3gx0_ligand_4_2076.mol2 | 3gx0 | 0.642857 | -5.49 | CCSSC | 5 |
| 4zb8_ligand_4_2076.mol2 | 4zb8 | 0.642857 | -5.46 | C(C)SSC | 5 |
| 4zba_ligand_4_1890.mol2 | 4zba | 0.642857 | -5.46 | S(SC)CC | 5 |
129 ,
13
