NCID-ZINC01667575

MMsINC code: MMs02303722

• Type: Neutral
• Formula: C₇H₁₄O₂S
• SMILES: S(C(C)C)CCCC(O)=O
• InChI: InChI=1/C7H14O2S/c1-6(2)10-5-3-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Potential Energy
Epot(MMFF94)=4.26731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.253 g/mol
• logS: -1.31637
• SlogP: 1.9928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517154
• Sterimol/B1: 2.45098
• Sterimol/B2: 2.84934
• Sterimol/B3: 2.96784
• Sterimol/B4: 4.28165
• Sterimol/L: 13.5148

Surface and Volume Properties

• Accessible surface: 378.638
• Positive charged surface: 253.955
• Negative charged surface: 124.683
• Volume: 165.875
• Hydrophobic surface: 211.475
• Hydrophilic surface: 167.163

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