PUBCHEM-ZINC05112407

MMsINC code: MMs03200863

• Type: Ionized
• Formula: C₃H₃O₃S-
• SMILES: S(=O)(=O)([O-])CC#C
• InChI: InChI=1/C3H4O3S/c1-2-3-7(4,5)6/h1H,3H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=24.0122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.12 g/mol
• logS: -0.60126
• SlogP: -0.835192
• Reactive groups: 0

Topological Properties

• Globularity: 0.158149
• Sterimol/B1: 2.91781
• Sterimol/B2: 3.0444
• Sterimol/B3: 3.04486
• Sterimol/B4: 3.0513
• Sterimol/L: 9.24897

Surface and Volume Properties

• Accessible surface: 262.643
• Positive charged surface: 74.883
• Negative charged surface: 187.76
• Volume: 91.125
• Hydrophobic surface: 126.59
• Hydrophilic surface: 136.053

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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