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ASINEX-ZINC04957069

 MMsINC code: MMs00413051
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(nc2c1cccc2C)-c1ccc(F)cc1
InChI:   InChI=1/C24H20FN3OS/c1-15-6-3-4-9-20(15)26-21(29)14-30-24-19-8-5-7-16(2)22(19)27-23(28-24)17-10-12-18(25)13-11-17/h3-13H,14H2,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -8.76509  SlogP: 5.78354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127098  Sterimol/B1: 2.22257  Sterimol/B2: 3.75507  Sterimol/B3: 5.94016
  Sterimol/B4: 8.49288  Sterimol/L: 18.738 
 
 Surface and Volume Properties
  Accessible surface: 694.116  Positive charged surface: 365.181  Negative charged surface: 318.379  Volume: 390.75
  Hydrophobic surface: 604.665  Hydrophilic surface: 89.451
 
 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.