PUBCHEM-ZINC02528482

MMsINC code: MMs02893905

• Type: Ionized
• Formula: C₃H₅O₄S₂-
• SMILES: S(SCC(=O)[O-])(=O)(=O)C
• InChI: InChI=1/C3H6O4S2/c1-9(6,7)8-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=8.53632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.201 g/mol
• logS: -1.0618
• SlogP: -1.5709
• Reactive groups: 0

Topological Properties

• Globularity: 0.263203
• Sterimol/B1: 2.35406
• Sterimol/B2: 2.62209
• Sterimol/B3: 3.79692
• Sterimol/B4: 4.54446
• Sterimol/L: 9.03

Surface and Volume Properties

• Accessible surface: 296.799
• Positive charged surface: 97.2403
• Negative charged surface: 199.558
• Volume: 121.25
• Hydrophobic surface: 105.173
• Hydrophilic surface: 191.626

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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