PUBCHEM-ZINC05410072

MMsINC code: MMs03260235

• Type: Ionized
• Formula: C₃H₇O₃S₃-
• SMILES: S(=O)(=O)([O-])C(CS)CS
• InChI: InChI=1/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=0.0938513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.284 g/mol
• logS: -1.65953
• SlogP: -0.2402
• Reactive groups: 1

Topological Properties

• Globularity: 0.253957
• Sterimol/B1: 2.56021
• Sterimol/B2: 3.12489
• Sterimol/B3: 3.48813
• Sterimol/B4: 4.835
• Sterimol/L: 9.87388

Surface and Volume Properties

• Accessible surface: 309.844
• Positive charged surface: 106.753
• Negative charged surface: 203.091
• Volume: 136.625
• Hydrophobic surface: 100.308
• Hydrophilic surface: 209.536

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1