PUBCHEM-ZINC05113047

MMsINC code: MMs03201435

• Type: Neutral
• Formula: C₈H₁₆O₂S
• 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)

Potential Energy
Epot(MMFF94)=-0.871129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.28 g/mol
• logS: -2.09251
• SlogP: 2.3414
• Reactive groups: 1

Topological Properties

• Globularity: 0.0338104
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37603
• Sterimol/B3: 2.75953
• Sterimol/B4: 3.13249
• Sterimol/L: 15.8219

Surface and Volume Properties

• Accessible surface: 413.782
• Positive charged surface: 286.206
• Negative charged surface: 127.576
• Volume: 182.375
• Hydrophobic surface: 260.552
• Hydrophilic surface: 153.23

Pharmacophoric Properties

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