PUBCHEM-ZINC06761563

MMsINC code: MMs03854899

• Type: Ionized
• Formula: C₂H₃O₄S-
• SMILES: S(OC(=O)C)(=O)[O-]
• InChI: InChI=1/C2H4O4S/c1-2(3)6-7(4)5/h1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=-4.49649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.108 g/mol
• logS: -0.35954
• SlogP: -0.6564
• Reactive groups: 0

Topological Properties

• Globularity: 0.154828
• Sterimol/B1: 2.13034
• Sterimol/B2: 3.07377
• Sterimol/B3: 3.0902
• Sterimol/B4: 3.85383
• Sterimol/L: 8.26805

Surface and Volume Properties

• Accessible surface: 254.967
• Positive charged surface: 107.042
• Negative charged surface: 147.924
• Volume: 83.25
• Hydrophobic surface: 90.7485
• Hydrophilic surface: 164.2185

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