PUBCHEM-ZINC06185957

MMsINC code: MMs03587044

• Type: Ionized
• Formula: C₃H₅O₂S-
• SMILES: S(=O)([O-])CC=C
• InChI: InChI=1/C3H6O2S/c1-2-3-6(4)5/h2H,1,3H2,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=8.43574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.137 g/mol
• logS: -0.32832
• SlogP: 0.0515
• Reactive groups: 0

Topological Properties

• Globularity: 0.104707
• Sterimol/B1: 2.7366
• Sterimol/B2: 2.87213
• Sterimol/B3: 3.10628
• Sterimol/B4: 3.46564
• Sterimol/L: 8.96043

Surface and Volume Properties

• Accessible surface: 256.478
• Positive charged surface: 129.806
• Negative charged surface: 126.672
• Volume: 90.5
• Hydrophobic surface: 129.806
• Hydrophilic surface: 126.672

Pharmacophoric Properties

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