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CHEMBRIDGE-ZINC04777412

 MMsINC code: MMs00786589
Type: Neutral
Formula: C20H16N2O5S
SMILES:   s1cc(-c2ccccc2)c(C(OC)=O)c1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H16N2O5S/c1-27-20(24)18-15(13-7-3-2-4-8-13)12-28-19(18)21-17(23)11-14-9-5-6-10-16(14)22(25)26/h2-10,12H,11H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=122.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -6.97969  SlogP: 4.29107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072287  Sterimol/B1: 2.09619  Sterimol/B2: 4.11133  Sterimol/B3: 4.78801
  Sterimol/B4: 8.16196  Sterimol/L: 18.6109 
 
 Surface and Volume Properties
  Accessible surface: 635.206  Positive charged surface: 332.345  Negative charged surface: 302.861  Volume: 348.75
  Hydrophobic surface: 521.226  Hydrophilic surface: 113.98
 
 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.