ENAMINE-ZINC01718825

MMsINC code: MMs01243617

• Type: Ionized
• Formula: C₆H₁₁O₂S-
• SMILES: S(C(C)(C)C)CC(=O)[O-]
• InChI: InChI=1/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=33.5092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.82034
• SlogP: 0.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.251438
• Sterimol/B1: 2.29176
• Sterimol/B2: 2.39786
• Sterimol/B3: 4.02461
• Sterimol/B4: 4.91889
• Sterimol/L: 10.0903

Surface and Volume Properties

• Accessible surface: 326.552
• Positive charged surface: 176.878
• Negative charged surface: 149.674
• Volume: 145.5
• Hydrophobic surface: 163.078
• Hydrophilic surface: 163.474

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