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ASINEX-ZINC00922137

 MMsINC code: MMs00221700
Type: Neutral
Formula: C22H15F2N3OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C22H15F2N3OS/c23-15-10-11-18-16(12-15)22(27-21(26-18)14-6-2-1-3-7-14)29-13-20(28)25-19-9-5-4-8-17(19)24/h1-12H,13H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.444 g/mol  logS: -8.73913  SlogP: 5.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981301  Sterimol/B1: 2.55061  Sterimol/B2: 2.58348  Sterimol/B3: 2.8894
  Sterimol/B4: 11.9015  Sterimol/L: 17.5244 
 
 Surface and Volume Properties
  Accessible surface: 651.667  Positive charged surface: 311.888  Negative charged surface: 328.708  Volume: 358.75
  Hydrophobic surface: 554.399  Hydrophilic surface: 97.268
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.