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ASINEX-ZINC00857067

 MMsINC code: MMs00195640
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O5S/c1-31-22-10-8-21(9-11-22)18-26-25(28)19-27(17-16-20-6-4-3-5-7-20)33(29,30)24-14-12-23(32-2)13-15-24/h3-15H,16-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.16904  SlogP: 3.51997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763353  Sterimol/B1: 4.06364  Sterimol/B2: 4.23207  Sterimol/B3: 4.45803
  Sterimol/B4: 10.6784  Sterimol/L: 20.3009 
 
 Surface and Volume Properties
  Accessible surface: 780.979  Positive charged surface: 506.157  Negative charged surface: 274.822  Volume: 445.875
  Hydrophobic surface: 673.657  Hydrophilic surface: 107.322
 
 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.