PUBCHEM-ZINC05113725

MMsINC code: MMs03201883

• Type: Ionized
• Formula: C₃H₄F₃O₃S-
• SMILES: S(=O)(=O)([O-])CCC(F)(F)F
• InChI: InChI=1/C3H5F3O3S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=1.8548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.122 g/mol
• logS: -0.96737
• SlogP: 0.9039
• Reactive groups: 0

Topological Properties

• Globularity: 0.186762
• Sterimol/B1: 2.21897
• Sterimol/B2: 3.04353
• Sterimol/B3: 3.04355
• Sterimol/B4: 3.36825
• Sterimol/L: 9.20742

Surface and Volume Properties

• Accessible surface: 281.608
• Positive charged surface: 67.0685
• Negative charged surface: 214.54
• Volume: 106.5
• Hydrophobic surface: 64.1312
• Hydrophilic surface: 217.4768

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