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ASINEX-ZINC04487840

 MMsINC code: MMs00341452
Type: Neutral
Formula: C22H22N2O4S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OCCC)ccc2)cc1OC
InChI:   InChI=1/C22H22N2O4S/c1-3-11-28-17-7-4-6-15(13-17)21(25)23-16-9-10-18(19(14-16)27-2)24-22(26)20-8-5-12-29-20/h4-10,12-14H,3,11H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.76127  SlogP: 5.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00887478  Sterimol/B1: 2.85846  Sterimol/B2: 3.02825  Sterimol/B3: 3.55473
  Sterimol/B4: 7.52424  Sterimol/L: 23.7209 
 
 Surface and Volume Properties
  Accessible surface: 721.872  Positive charged surface: 433.09  Negative charged surface: 288.782  Volume: 383.375
  Hydrophobic surface: 610.009  Hydrophilic surface: 111.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.