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ASINEX-ZINC00867351

 MMsINC code: MMs00200181
Type: Neutral
Formula: C21H13F2N3O2S
SMILES:   s1c2c(nc1N(NC(=O)c1ccccc1F)C(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C21H13F2N3O2S/c22-15-9-3-1-7-13(15)19(27)25-26(20(28)14-8-2-4-10-16(14)23)21-24-17-11-5-6-12-18(17)29-21/h1-12H,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.983 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: 0.0735866  Sterimol/B1: 2.44708  Sterimol/B2: 2.77572  Sterimol/B3: 5.18758
  Sterimol/B4: 9.31677  Sterimol/L: 15.8184 
 
 Surface and Volume Properties
  Accessible surface: 614.797  Positive charged surface: 292.258  Negative charged surface: 322.538  Volume: 349.375
  Hydrophobic surface: 543.712  Hydrophilic surface: 71.085
 
 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.