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ASINEX-ZINC04349650

 MMsINC code: MMs00326619
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1nc(nc2c1cc(F)cc2)-c1ccccc1
InChI:   InChI=1/C24H20FN3OS/c1-15-10-16(2)12-19(11-15)26-22(29)14-30-24-20-13-18(25)8-9-21(20)27-23(28-24)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -9.39199  SlogP: 5.78354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224085  Sterimol/B1: 2.33617  Sterimol/B2: 4.79386  Sterimol/B3: 5.18443
  Sterimol/B4: 9.20749  Sterimol/L: 17.8161 
 
 Surface and Volume Properties
  Accessible surface: 707.672  Positive charged surface: 378.251  Negative charged surface: 318.879  Volume: 392.125
  Hydrophobic surface: 608.125  Hydrophilic surface: 99.547
 
 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.