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CHEMBRIDGE-ZINC01136651

 MMsINC code: MMs00668702
Type: Neutral
Formula: C20H16N2O6S
SMILES:   s1cccc1C(=O)NCC(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)=O
InChI:   InChI=1/C20H16N2O6S/c23-19(12-21-20(24)18-2-1-11-29-18)27-13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)22(25)26/h1-11H,12-13H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.422 g/mol  logS: -6.08669  SlogP: 4.1882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337396  Sterimol/B1: 3.50032  Sterimol/B2: 3.81867  Sterimol/B3: 4.27631
  Sterimol/B4: 5.81794  Sterimol/L: 22.6906 
 
 Surface and Volume Properties
  Accessible surface: 691.342  Positive charged surface: 327.208  Negative charged surface: 364.133  Volume: 360.75
  Hydrophobic surface: 513.341  Hydrophilic surface: 178.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.