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ASINEX-ZINC00840619

 MMsINC code: MMs00187831
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C25H28N2O5S/c1-4-32-23-13-15-24(16-14-23)33(29,30)27(21-9-5-19(2)6-10-21)18-25(28)26-17-20-7-11-22(31-3)12-8-20/h5-16H,4,17-18H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.96466  SlogP: 4.18042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836307  Sterimol/B1: 2.54609  Sterimol/B2: 2.87502  Sterimol/B3: 5.89125
  Sterimol/B4: 13.3211  Sterimol/L: 20.41 
 
 Surface and Volume Properties
  Accessible surface: 794.184  Positive charged surface: 511.141  Negative charged surface: 283.043  Volume: 444.375
  Hydrophobic surface: 665.413  Hydrophilic surface: 128.771
 
 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.