NCID-ZINC01736707

MMsINC code: MMs02358041

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

Potential Energy
Epot(MMFF94)=7.26013 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: 0.044199
• Sterimol/B1: 2.37465
• Sterimol/B2: 2.37483
• Sterimol/B3: 2.86416
• Sterimol/B4: 3.02241
• Sterimol/L: 13.0581

Surface and Volume Properties

• Accessible surface: 352.731
• Positive charged surface: 221.616
• Negative charged surface: 131.114
• Volume: 143.5
• Hydrophobic surface: 199.742
• Hydrophilic surface: 152.989

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