NCID-ZINC01641115

MMsINC code: MMs02283129

• Type: Ionized
• Formula: C₆H₁₁O₄S-
• SMILES: S(=O)(=O)(CC(C(=O)[O-])(C)C)C
• InChI: InChI=1/C6H12O4S/c1-6(2,5(7)8)4-11(3,9)10/h4H2,1-3H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=18.6438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.216 g/mol
• logS: -0.24346
• SlogP: -1.1929
• Reactive groups: 0

Topological Properties

• Globularity: 0.309737
• Sterimol/B1: 2.4042
• Sterimol/B2: 2.50792
• Sterimol/B3: 4.48935
• Sterimol/B4: 4.89733
• Sterimol/L: 9.48111

Surface and Volume Properties

• Accessible surface: 337.525
• Positive charged surface: 173.005
• Negative charged surface: 164.52
• Volume: 152.625
• Hydrophobic surface: 181.183
• Hydrophilic surface: 156.342

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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