NCID-ZINC01602579

MMsINC code: MMs02255405

• Type: Ionized
• Formula: C₅H₁₁O₃S-
• SMILES: S(=O)(=O)([O-])CC(C)(C)C
• InChI: InChI=1/C5H12O3S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=22.4886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.206 g/mol
• logS: -0.61513
• SlogP: 0.5777
• Reactive groups: 0

Topological Properties

• Globularity: 0.486472
• Sterimol/B1: 2.3466
• Sterimol/B2: 2.39457
• Sterimol/B3: 4.01566
• Sterimol/B4: 4.90729
• Sterimol/L: 9.26566

Surface and Volume Properties

• Accessible surface: 308.717
• Positive charged surface: 165.67
• Negative charged surface: 143.046
• Volume: 134.75
• Hydrophobic surface: 162.802
• Hydrophilic surface: 145.915

Pharmacophoric Properties

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