PUBCHEM-ZINC05112407

MMsINC code: MMs03200862

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

Potential Energy
Epot(MMFF94)=6.98711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.128 g/mol
• logS: -0.52974
• SlogP: -1.05829
• Reactive groups: 0

Topological Properties

• Globularity: 0.11345
• Sterimol/B1: 2.62452
• Sterimol/B2: 3.04655
• Sterimol/B3: 3.04659
• Sterimol/B4: 3.26429
• Sterimol/L: 9.50394

Surface and Volume Properties

• Accessible surface: 270.995
• Positive charged surface: 101.289
• Negative charged surface: 169.706
• Volume: 91.125
• Hydrophobic surface: 128.54
• Hydrophilic surface: 142.455

Pharmacophoric Properties

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