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ASINEX-ZINC04371874

 MMsINC code: MMs00327833
Type: Neutral
Formula: C15H12F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1cccnc1
InChI:   InChI=1/C15H12F3N3O3S/c16-15(17,18)14(24)10(12(22)9-4-2-6-25-9)11(20-13(23)21-14)8-3-1-5-19-7-8/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)=50.9778 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: 0.29746  Sterimol/B1: 3.41942  Sterimol/B2: 3.47227  Sterimol/B3: 4.71694
  Sterimol/B4: 7.49815  Sterimol/L: 12.5668 
 
 Surface and Volume Properties
  Accessible surface: 497.813  Positive charged surface: 256.92  Negative charged surface: 240.893  Volume: 283.5
  Hydrophobic surface: 287.62  Hydrophilic surface: 210.193
 
 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.