PUBCHEM-ZINC02033562

MMsINC code: MMs02860047

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: S(C(CC(O)=O)C)CC
• InChI: InChI=1/C6H12O2S/c1-3-9-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=6.78246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.1146
• SlogP: 1.6027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870108
• Sterimol/B1: 2.56889
• Sterimol/B2: 2.80836
• Sterimol/B3: 3.12922
• Sterimol/B4: 5.16606
• Sterimol/L: 11.0826

Surface and Volume Properties

• Accessible surface: 338.888
• Positive charged surface: 227.957
• Negative charged surface: 110.931
• Volume: 147.5
• Hydrophobic surface: 187.074
• Hydrophilic surface: 151.814

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