NCID-ZINC01586793

MMsINC code: MMs02242776

• Type: Ionized
• Formula: C₆H₁₁O₂S-
• SMILES: S(C(C)C)CCC(=O)[O-]
• InChI: InChI=1/C6H12O2S/c1-5(2)9-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=5.0605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.218 g/mol
• logS: -1.37505
• SlogP: 0.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793767
• Sterimol/B1: 2.15553
• Sterimol/B2: 2.62452
• Sterimol/B3: 3.10421
• Sterimol/B4: 4.7653
• Sterimol/L: 11.812

Surface and Volume Properties

• Accessible surface: 342.523
• Positive charged surface: 201.22
• Negative charged surface: 141.303
• Volume: 143.375
• Hydrophobic surface: 177.206
• Hydrophilic surface: 165.317

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