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PUBCHEM-ZINC01295768

 MMsINC code: MMs02796199
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3531 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: 0.327184  Sterimol/B1: 2.26016  Sterimol/B2: 3.63611  Sterimol/B3: 4.30899
  Sterimol/B4: 7.96121  Sterimol/L: 11.1851 
 
 Surface and Volume Properties
  Accessible surface: 499.069  Positive charged surface: 263.62  Negative charged surface: 235.449  Volume: 286.375
  Hydrophobic surface: 283.738  Hydrophilic surface: 215.331
 
 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.