PUBCHEM-ZINC05950543

MMsINC code: MMs03457195

• Type: Neutral
• Formula: C₇H₁₄O₂S
• SMILES: S(C(C)(C)C)CCC(O)=O
• InChI: InChI=1/C7H14O2S/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

Potential Energy
Epot(MMFF94)=10.9767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.253 g/mol
• logS: -1.44181
• SlogP: 1.9928
• Reactive groups: 0

Topological Properties

• Globularity: 0.135543
• Sterimol/B1: 2.34689
• Sterimol/B2: 2.3747
• Sterimol/B3: 4.15092
• Sterimol/B4: 4.87454
• Sterimol/L: 12.2139

Surface and Volume Properties

• Accessible surface: 367.451
• Positive charged surface: 231.24
• Negative charged surface: 136.21
• Volume: 163.5
• Hydrophobic surface: 185.681
• Hydrophilic surface: 181.77

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