NCID-ZINC01586795

MMsINC code: MMs02242778

• Type: Ionized
• Formula: C₈H₁₅O₂S-
• SMILES: S(CCCCC)CCC(=O)[O-]
• InChI: InChI=1/C8H16O2S/c1-2-3-4-6-11-7-5-8(9)10/h2-7H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=1.01771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.272 g/mol
• logS: -2.28005
• SlogP: 1.0498
• Reactive groups: 0

Topological Properties

• Globularity: 0.031516
• Sterimol/B1: 2.37305
• Sterimol/B2: 2.37913
• Sterimol/B3: 3.07063
• Sterimol/B4: 3.6724
• Sterimol/L: 15.6713

Surface and Volume Properties

• Accessible surface: 417.092
• Positive charged surface: 274.583
• Negative charged surface: 142.509
• Volume: 181.125
• Hydrophobic surface: 263.678
• Hydrophilic surface: 153.414

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