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ASINEX-ZINC00934238

 MMsINC code: MMs00226276
Type: Neutral
Formula: C24H26N6O2S
SMILES:   S(=O)(=O)(N(Cc1ccc(N(C)C)cc1)Cc1ccccc1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C24H26N6O2S/c1-19-15-23(13-14-24(19)30-18-25-26-27-30)33(31,32)29(16-20-7-5-4-6-8-20)17-21-9-11-22(12-10-21)28(2)3/h4-15,18H,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.578 g/mol  logS: -4.59057  SlogP: 3.96062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740313  Sterimol/B1: 2.94367  Sterimol/B2: 4.00969  Sterimol/B3: 5.99117
  Sterimol/B4: 6.21091  Sterimol/L: 19.589 
 
 Surface and Volume Properties
  Accessible surface: 695.155  Positive charged surface: 404.966  Negative charged surface: 257.544  Volume: 435
  Hydrophobic surface: 593.15  Hydrophilic surface: 102.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.