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CHEMBRIDGE-ZINC01111336

 MMsINC code: MMs00661892
Type: Neutral
Formula: C22H16N2O4S
SMILES:   s1cccc1-c1nn(cc1C(Oc1ccc(cc1OC)C=O)=O)-c1ccccc1
InChI:   InChI=1/C22H16N2O4S/c1-27-19-12-15(14-25)9-10-18(19)28-22(26)17-13-24(16-6-3-2-4-7-16)23-21(17)20-8-5-11-29-20/h2-14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.446 g/mol  logS: -5.72707  SlogP: 4.6411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100446  Sterimol/B1: 2.36578  Sterimol/B2: 4.66254  Sterimol/B3: 7.26627
  Sterimol/B4: 8.61569  Sterimol/L: 18.0851 
 
 Surface and Volume Properties
  Accessible surface: 671.197  Positive charged surface: 370.078  Negative charged surface: 301.119  Volume: 367.5
  Hydrophobic surface: 558.704  Hydrophilic surface: 112.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.