PUBCHEM-ZINC03652698

MMsINC code: MMs03034580

• Type: Ionized
• Formula: C₈H₁₃O₃S-
• SMILES: S(CC(=O)C(=O)[O-])CCCCC
• InChI: InChI=1/C8H14O3S/c1-2-3-4-5-12-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=34.7478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.255 g/mol
• logS: -2.72948
• SlogP: 0.2288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0284422
• Sterimol/B1: 2.37886
• Sterimol/B2: 2.38424
• Sterimol/B3: 2.97923
• Sterimol/B4: 3.95099
• Sterimol/L: 15.7353

Surface and Volume Properties

• Accessible surface: 420.046
• Positive charged surface: 251.893
• Negative charged surface: 168.153
• Volume: 182
• Hydrophobic surface: 228.22
• Hydrophilic surface: 191.826

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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