PUBCHEM-ZINC06292514

MMsINC code: MMs03659950

• Type: Ionized
• Formula: C₃H₂F₃O₂S-
• SMILES: S(CC(=O)[O-])C(F)(F)F
• InChI: InChI=1/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=13.0486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.107 g/mol
• logS: -1.97766
• SlogP: 0.4092
• Reactive groups: 0

Topological Properties

• Globularity: 0.131083
• Sterimol/B1: 2.0986
• Sterimol/B2: 2.95045
• Sterimol/B3: 2.95721
• Sterimol/B4: 3.61839
• Sterimol/L: 8.94995

Surface and Volume Properties

• Accessible surface: 272.526
• Positive charged surface: 53.319
• Negative charged surface: 219.207
• Volume: 99.625
• Hydrophobic surface: 35.6111
• Hydrophilic surface: 236.9149

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