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ASINEX-ZINC00915139

 MMsINC code: MMs00217964
Type: Neutral
Formula: C25H23N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1ccc(cc1)C(O
C)=O
InChI:   InChI=1/C25H23N3O6S/c1-33-21-8-5-19-12-20(24(29)27-23(19)13-21)16-28(15-17-4-3-11-26-14-17)35(31,32)22-9-6-18(7-10-22)25(30)34-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.54 g/mol  logS: -4.87455  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772749  Sterimol/B1: 2.35832  Sterimol/B2: 3.27191  Sterimol/B3: 4.64058
  Sterimol/B4: 8.62215  Sterimol/L: 18.6599 
 
 Surface and Volume Properties
  Accessible surface: 689.848  Positive charged surface: 457.093  Negative charged surface: 232.755  Volume: 438.5
  Hydrophobic surface: 517.885  Hydrophilic surface: 171.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.