PUBCHEM-ZINC06020174

MMsINC code: MMs03495270

• Type: Neutral
• Formula: C₄H₈O₂S
• SMILES: S(C(C(O)=O)C)C
• InChI: InChI=1/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=15.5904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.90547
• SlogP: 0.8225
• Reactive groups: 0

Topological Properties

• Globularity: 0.121143
• Sterimol/B1: 2.06846
• Sterimol/B2: 2.77713
• Sterimol/B3: 2.93616
• Sterimol/B4: 4.63261
• Sterimol/L: 9.72986

Surface and Volume Properties

• Accessible surface: 285.157
• Positive charged surface: 158.844
• Negative charged surface: 126.313
• Volume: 112.125
• Hydrophobic surface: 137.942
• Hydrophilic surface: 147.215

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1