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ASINEX-ZINC05060793

 MMsINC code: MMs00441112
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CC(=O)Nc2c1cccc2)c1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C19H21N3O6S/c1-27-16-9-8-13(10-17(16)28-2)22(29(3,25)26)12-19(24)21-11-18(23)20-14-6-4-5-7-15(14)21/h4-10H,11-12H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -3.64057  SlogP: 1.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168439  Sterimol/B1: 2.09257  Sterimol/B2: 5.03775  Sterimol/B3: 5.04039
  Sterimol/B4: 8.95611  Sterimol/L: 15.713 
 
 Surface and Volume Properties
  Accessible surface: 651.784  Positive charged surface: 429.274  Negative charged surface: 222.51  Volume: 365.25
  Hydrophobic surface: 490.632  Hydrophilic surface: 161.152
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.