PUBCHEM-ZINC02033562

MMsINC code: MMs02860048

• Type: Ionized
• Formula: C₆H₁₁O₂S-
• 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)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=7.90123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.37505
• SlogP: 0.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.116016
• Sterimol/B1: 2.76802
• Sterimol/B2: 3.38073
• Sterimol/B3: 3.82079
• Sterimol/B4: 4.35125
• Sterimol/L: 10.2625

Surface and Volume Properties

• Accessible surface: 338.651
• Positive charged surface: 200.485
• Negative charged surface: 138.166
• Volume: 144
• Hydrophobic surface: 182.48
• Hydrophilic surface: 156.171

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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