NCID-ZINC01674076

MMsINC code: MMs02309798

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

Potential Energy
Epot(MMFF94)=21.2953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.88291
• SlogP: 0.2696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0611562
• Sterimol/B1: 2.77454
• Sterimol/B2: 2.88927
• Sterimol/B3: 2.9525
• Sterimol/B4: 2.95443
• Sterimol/L: 12.4944

Surface and Volume Properties

• Accessible surface: 354.51
• Positive charged surface: 207.55
• Negative charged surface: 146.959
• Volume: 145.25
• Hydrophobic surface: 204.366
• Hydrophilic surface: 150.144

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