PUBCHEM-ZINC05701035

MMsINC code: MMs03353268

• Type: Ionized
• Formula: C₄H₅O₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=23.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.213 g/mol
• logS: -2.55612
• SlogP: -0.5992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714952
• Sterimol/B1: 2.57872
• Sterimol/B2: 2.95274
• Sterimol/B3: 2.95448
• Sterimol/B4: 5.30057
• Sterimol/L: 10.0602

Surface and Volume Properties

• Accessible surface: 331.164
• Positive charged surface: 150.069
• Negative charged surface: 181.095
• Volume: 131.375
• Hydrophobic surface: 125.62
• Hydrophilic surface: 205.544

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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