PUBCHEM-ZINC05131757

MMsINC code: MMs03206638

• Type: Ionized
• Formula: C₃H₅O₂S₂-
• SMILES: SC(C(=O)[O-])CS
• InChI: InChI=1/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=17.3494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.203 g/mol
• logS: -1.82375
• SlogP: -1.0355
• Reactive groups: 1

Topological Properties

• Globularity: 0.310992
• Sterimol/B1: 2.54933
• Sterimol/B2: 2.59748
• Sterimol/B3: 3.46016
• Sterimol/B4: 4.66239
• Sterimol/L: 8.8942

Surface and Volume Properties

• Accessible surface: 280.251
• Positive charged surface: 103.344
• Negative charged surface: 176.906
• Volume: 108.5
• Hydrophobic surface: 87.5187
• Hydrophilic surface: 192.7323

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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