PUBCHEM-ZINC05113047

MMsINC code: MMs03201436

• Type: Ionized
• Formula: C₈H₁₅O₂S-
• SMILES: SCCCCCCCC(=O)[O-]
• InChI: InChI=1/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=4.72839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.272 g/mol
• logS: -2.35296
• SlogP: 1.0067
• Reactive groups: 1

Topological Properties

• Globularity: 0.0433465
• Sterimol/B1: 2.50106
• Sterimol/B2: 2.64082
• Sterimol/B3: 3.04817
• Sterimol/B4: 3.11916
• Sterimol/L: 15.418

Surface and Volume Properties

• Accessible surface: 407.691
• Positive charged surface: 256.85
• Negative charged surface: 150.841
• Volume: 178.125
• Hydrophobic surface: 250.316
• Hydrophilic surface: 157.375

Pharmacophoric Properties

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