PUBCHEM-ZINC05701035

MMsINC code: MMs03353267

• Type: Neutral
• Formula: C₄H₆O₃S₂
• SMILES: S(CC(O)=O)C(=S)OC
• InChI: InChI=1/C4H6O3S2/c1-7-4(8)9-2-3(5)6/h2H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=25.7212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.221 g/mol
• logS: -2.29567
• SlogP: 0.7355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244039
• Sterimol/B1: 2.37484
• Sterimol/B2: 2.37528
• Sterimol/B3: 3.22844
• Sterimol/B4: 3.89993
• Sterimol/L: 12.0763

Surface and Volume Properties

• Accessible surface: 328.62
• Positive charged surface: 179.985
• Negative charged surface: 148.635
• Volume: 133.75
• Hydrophobic surface: 118.221
• Hydrophilic surface: 210.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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