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ASINEX-ZINC01225115

 MMsINC code: MMs00233129
Type: Neutral
Formula: C24H22N6O4S
SMILES:   S(CC(=O)Nc1cc(OC)c(NC(=O)c2occc2)cc1)c1nnc(n1CC=C)-c1ccncc1
InChI:   InChI=1/C24H22N6O4S/c1-3-12-30-22(16-8-10-25-11-9-16)28-29-24(30)35-15-21(31)26-17-6-7-18(20(14-17)33-2)27-23(32)19-5-4-13-34-19/h3-11,13-14H,1,12,15H2,2H3,(H,26,31)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.544 g/mol  logS: -7.19265  SlogP: 4.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910393  Sterimol/B1: 2.13302  Sterimol/B2: 2.95151  Sterimol/B3: 3.21233
  Sterimol/B4: 9.67709  Sterimol/L: 25.0299 
 
 Surface and Volume Properties
  Accessible surface: 798.62  Positive charged surface: 502.149  Negative charged surface: 296.471  Volume: 444.625
  Hydrophobic surface: 565.051  Hydrophilic surface: 233.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.