NCID-ZINC01586792

MMsINC code: MMs02242774

• Type: Ionized
• Formula: C₆H₁₁O₂S-
• SMILES: S(CCC(=O)[O-])CCC
• InChI: InChI=1/C6H12O2S/c1-2-4-9-5-3-6(7)8/h2-5H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=1.39266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.24961
• SlogP: 0.2696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443431
• Sterimol/B1: 2.37356
• Sterimol/B2: 2.37723
• Sterimol/B3: 3.13324
• Sterimol/B4: 3.55416
• Sterimol/L: 13.1515

Surface and Volume Properties

• Accessible surface: 353.647
• Positive charged surface: 218.911
• Negative charged surface: 134.736
• Volume: 144.875
• Hydrophobic surface: 200.875
• Hydrophilic surface: 152.772

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