NCID-ZINC01759586

MMsINC code: MMs02366569

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

Potential Energy
Epot(MMFF94)=16.5469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.216 g/mol
• logS: -0.62663
• SlogP: 0.1468
• Reactive groups: 1

Topological Properties

• Globularity: 0.316077
• Sterimol/B1: 2.54365
• Sterimol/B2: 2.9798
• Sterimol/B3: 4.24185
• Sterimol/B4: 4.27693
• Sterimol/L: 10.0633

Surface and Volume Properties

• Accessible surface: 336.697
• Positive charged surface: 169.905
• Negative charged surface: 166.792
• Volume: 153.25
• Hydrophobic surface: 161.064
• Hydrophilic surface: 175.633

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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