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CHEMBRIDGE-ZINC04371877

 MMsINC code: MMs00768898
Type: Neutral
Formula: C15H12F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1ccncc1
InChI:   InChI=1/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)9-2-1-7-25-9)11(20-13(23)21-14)8-3-5-19-6-4-8/h1-7,10-11,24H,(H2,20,21,23)/t10-,11-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.339 g/mol  logS: -2.86174  SlogP: 2.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340243  Sterimol/B1: 2.38983  Sterimol/B2: 3.60514  Sterimol/B3: 4.41361
  Sterimol/B4: 8.60138  Sterimol/L: 11.9759 
 
 Surface and Volume Properties
  Accessible surface: 503.092  Positive charged surface: 264.016  Negative charged surface: 239.076  Volume: 286.25
  Hydrophobic surface: 289.952  Hydrophilic surface: 213.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.