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ASINEX-ZINC00923459

 MMsINC code: MMs00222359
Type: Neutral
Formula: C24H23N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3O4S/c1-17-5-3-7-19-13-20(24(28)26-23(17)19)16-27(15-18-6-4-12-25-14-18)32(29,30)22-10-8-21(31-2)9-11-22/h3-14H,15-16H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -4.65329  SlogP: 3.89162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111603  Sterimol/B1: 2.4699  Sterimol/B2: 2.65563  Sterimol/B3: 5.54833
  Sterimol/B4: 9.06296  Sterimol/L: 16.466 
 
 Surface and Volume Properties
  Accessible surface: 646.114  Positive charged surface: 409.251  Negative charged surface: 236.862  Volume: 412.375
  Hydrophobic surface: 520.189  Hydrophilic surface: 125.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.