NCID-ZINC01743757

MMsINC code: MMs02360108

• Type: Neutral
• Formula: C₅H₈O₂S
• SMILES: S(CC=C)CC(O)=O
• InChI: InChI=1/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)

Potential Energy
Epot(MMFF94)=15.4548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: -1.07449
• SlogP: 0.9902
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634829
• Sterimol/B1: 2.23876
• Sterimol/B2: 2.80241
• Sterimol/B3: 3.19189
• Sterimol/B4: 3.37902
• Sterimol/L: 11.958

Surface and Volume Properties

• Accessible surface: 320.023
• Positive charged surface: 187.477
• Negative charged surface: 132.547
• Volume: 126.875
• Hydrophobic surface: 129.998
• Hydrophilic surface: 190.025

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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