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ASINEX-ZINC04130343

 MMsINC code: MMs00307563
Type: Neutral
Formula: C22H16FN3O2S
SMILES:   S(CC(=O)Nc1cc(O)ccc1)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C22H16FN3O2S/c23-15-9-10-19-18(11-15)22(26-21(25-19)14-5-2-1-3-6-14)29-13-20(28)24-16-7-4-8-17(27)12-16/h1-12,27H,13H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.453 g/mol  logS: -8.0822  SlogP: 4.8723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981766  Sterimol/B1: 2.5563  Sterimol/B2: 2.62404  Sterimol/B3: 3.15003
  Sterimol/B4: 11.9077  Sterimol/L: 17.5795 
 
 Surface and Volume Properties
  Accessible surface: 662.676  Positive charged surface: 337.733  Negative charged surface: 313.871  Volume: 363
  Hydrophobic surface: 511.25  Hydrophilic surface: 151.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.