NCID-ZINC01667575

MMsINC code: MMs02303723

• Type: Ionized
• Formula: C₇H₁₃O₂S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=10.7411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.245 g/mol
• logS: -1.57682
• SlogP: 0.6581
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607786
• Sterimol/B1: 2.47003
• Sterimol/B2: 2.71879
• Sterimol/B3: 3.01361
• Sterimol/B4: 4.45651
• Sterimol/L: 12.9966

Surface and Volume Properties

• Accessible surface: 376.145
• Positive charged surface: 231.273
• Negative charged surface: 144.872
• Volume: 162.25
• Hydrophobic surface: 209.775
• Hydrophilic surface: 166.37

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