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PUBCHEM-ZINC02755470

 MMsINC code: MMs02917561
Type: Neutral
Formula: C21H13F2N3O2S
SMILES:   s1c2c(nc1N(NC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1)cccc2
InChI:   InChI=1/C21H13F2N3O2S/c22-15-9-5-13(6-10-15)19(27)25-26(20(28)14-7-11-16(23)12-8-14)21-24-17-3-1-2-4-18(17)29-21/h1-12H,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.416 g/mol  logS: -7.17808  SlogP: 4.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494887  Sterimol/B1: 3.23522  Sterimol/B2: 4.04523  Sterimol/B3: 5.50324
  Sterimol/B4: 7.76666  Sterimol/L: 16.1295 
 
 Surface and Volume Properties
  Accessible surface: 621.513  Positive charged surface: 281.988  Negative charged surface: 339.525  Volume: 346.625
  Hydrophobic surface: 545.451  Hydrophilic surface: 76.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.