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ASINEX-ZINC01333349

 MMsINC code: MMs00238275
Type: Neutral
Formula: C25H27N3O6S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)CC(=O)Nc2ccc
cc2)cc1
InChI:   InChI=1/C25H27N3O6S2/c1-34-22-11-7-19(8-12-22)17-28(18-25(29)26-20-5-3-2-4-6-20)36(32,33)24-15-13-23(14-16-24)35(30,31)27-21-9-10-21/h2-8,11-16,21,27H,9-10,17-18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.638 g/mol  logS: -5.50351  SlogP: 3.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603761  Sterimol/B1: 2.31358  Sterimol/B2: 3.47291  Sterimol/B3: 4.88598
  Sterimol/B4: 9.90697  Sterimol/L: 20.6564 
 
 Surface and Volume Properties
  Accessible surface: 795.047  Positive charged surface: 476.374  Negative charged surface: 318.673  Volume: 471.375
  Hydrophobic surface: 589.164  Hydrophilic surface: 205.883
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.