PUBCHEM-ZINC03869277

MMsINC code: MMs03078404

• Type: Ionized
• Formula: C₃H₃O₃S-
• SMILES: SCC(=O)C(=O)[O-]
• InChI: InChI=1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=32.5274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: -1.16664
• SlogP: -1.7648
• Reactive groups: 1

Topological Properties

• Globularity: 0.0501578
• Sterimol/B1: 2.37826
• Sterimol/B2: 2.37869
• Sterimol/B3: 3.06475
• Sterimol/B4: 3.7694
• Sterimol/L: 9.15817

Surface and Volume Properties

• Accessible surface: 256.437
• Positive charged surface: 100.066
• Negative charged surface: 156.371
• Volume: 91.625
• Hydrophobic surface: 65.8883
• Hydrophilic surface: 190.5487

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