NCID-ZINC01602578

MMsINC code: MMs02255403

• Type: Ionized
• Formula: C₄H₉O₃S-
• SMILES: S(=O)(=O)([O-])C(C)(C)C
• InChI: InChI=1/C4H10O3S/c1-4(2,3)8(5,6)7/h1-3H3,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=15.0295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.179 g/mol
• logS: -0.66424
• SlogP: 0.3301
• Reactive groups: 0

Topological Properties

• Globularity: 0.904311
• Sterimol/B1: 2.34968
• Sterimol/B2: 2.76715
• Sterimol/B3: 4.15753
• Sterimol/B4: 4.94095
• Sterimol/L: 7.08496

Surface and Volume Properties

• Accessible surface: 280.712
• Positive charged surface: 140.82
• Negative charged surface: 139.892
• Volume: 118
• Hydrophobic surface: 134.225
• Hydrophilic surface: 146.487

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