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ASINEX-ZINC01347585

 MMsINC code: MMs00242254
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC(CC)(C)C
InChI:   InChI=1/C23H24N4OS/c1-4-23(2,3)26-21-20(25-19-9-5-6-14-27(19)21)16-10-12-17(13-11-16)24-22(28)18-8-7-15-29-18/h5-15,26H,4H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=318.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -6.07868  SlogP: 5.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243279  Sterimol/B1: 2.57274  Sterimol/B2: 3.41919  Sterimol/B3: 3.72588
  Sterimol/B4: 9.61998  Sterimol/L: 19.4395 
 
 Surface and Volume Properties
  Accessible surface: 666.442  Positive charged surface: 362.795  Negative charged surface: 303.647  Volume: 384.375
  Hydrophobic surface: 560.669  Hydrophilic surface: 105.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.