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ASINEX-ZINC00905767

 MMsINC code: MMs00214862
Type: Neutral
Formula: C24H22N4OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C24H22N4OS/c1-28(2)19-14-12-18(13-15-19)25-22(29)16-30-24-20-10-6-7-11-21(20)26-23(27-24)17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -8.07658  SlogP: 5.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118402  Sterimol/B1: 2.30228  Sterimol/B2: 3.92046  Sterimol/B3: 5.78664
  Sterimol/B4: 8.34565  Sterimol/L: 19.709 
 
 Surface and Volume Properties
  Accessible surface: 714.399  Positive charged surface: 441.658  Negative charged surface: 262.24  Volume: 399.75
  Hydrophobic surface: 612.443  Hydrophilic surface: 101.956
 
 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.