CHEMBLOCK-ZINC01586794

MMsINC code: MMs00528447

• Type: Ionized
• Formula: C₇H₁₃O₂S-
• SMILES: S(CCCC)CCC(=O)[O-]
• InChI: InChI=1/C7H14O2S/c1-2-3-5-10-6-4-7(8)9/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=1.20773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.245 g/mol
• logS: -1.76483
• SlogP: 0.6597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368278
• Sterimol/B1: 2.37352
• Sterimol/B2: 2.37972
• Sterimol/B3: 3.00629
• Sterimol/B4: 3.55019
• Sterimol/L: 14.3519

Surface and Volume Properties

• Accessible surface: 388.29
• Positive charged surface: 248.372
• Negative charged surface: 139.918
• Volume: 162.25
• Hydrophobic surface: 233.962
• Hydrophilic surface: 154.328

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