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CHEMBRIDGE-ZINC01115260

 MMsINC code: MMs00663127
Type: Neutral
Formula: C23H19FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1C)-c1cc(NC(=O)c2ccccc2)ccc1
InChI:   InChI=1/C23H19FN4OS/c1-28-21(26-27-23(28)30-15-16-10-12-19(24)13-11-16)18-8-5-9-20(14-18)25-22(29)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -8.21906  SlogP: 5.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022285  Sterimol/B1: 3.21601  Sterimol/B2: 3.55815  Sterimol/B3: 3.78799
  Sterimol/B4: 8.63191  Sterimol/L: 22.5433 
 
 Surface and Volume Properties
  Accessible surface: 705.68  Positive charged surface: 380.048  Negative charged surface: 325.632  Volume: 387.875
  Hydrophobic surface: 595.571  Hydrophilic surface: 110.109
 
 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.