PUBCHEM-ZINC06292514

MMsINC code: MMs03659949

• Type: Neutral
• Formula: C₃H₃F₃O₂S
• 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)

Potential Energy
Epot(MMFF94)=5.63447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.115 g/mol
• logS: -1.71721
• SlogP: 1.7439
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697795
• Sterimol/B1: 2.10245
• Sterimol/B2: 2.63767
• Sterimol/B3: 2.63846
• Sterimol/B4: 3.55277
• Sterimol/L: 10.0043

Surface and Volume Properties

• Accessible surface: 281.561
• Positive charged surface: 91.2325
• Negative charged surface: 190.329
• Volume: 103.75
• Hydrophobic surface: 36.0961
• Hydrophilic surface: 245.4649

Pharmacophoric Properties

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