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PUBCHEM-ZINC02884758

 MMsINC code: MMs02953710
Type: Neutral
Formula: C14H11F3N2O4S
SMILES:   S(=O)(=O)(CCC(O)=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C14H11F3N2O4S/c15-14(16,17)11-8-10(9-4-2-1-3-5-9)18-13(19-11)24(22,23)7-6-12(20)21/h1-5,8H,6-7H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.312 g/mol  logS: -4.51258  SlogP: 2.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654472  Sterimol/B1: 2.96559  Sterimol/B2: 3.54004  Sterimol/B3: 4.21792
  Sterimol/B4: 8.66433  Sterimol/L: 15.6352 
 
 Surface and Volume Properties
  Accessible surface: 560.108  Positive charged surface: 226.655  Negative charged surface: 327.917  Volume: 276.625
  Hydrophobic surface: 272.699  Hydrophilic surface: 287.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules


MMs02953711
PUBCHEM-ZINC02884758