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CHEMBRIDGE-ZINC03958932

 MMsINC code: MMs00757905
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(Nc1ccccc1C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O4S/c1-20-14(17)10-6-2-3-7-11(10)15-21-13-9-5-4-8-12(13)16(18)19/h2-9,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -5.09939  SlogP: 3.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110127  Sterimol/B1: 2.19516  Sterimol/B2: 3.01564  Sterimol/B3: 5.17646
  Sterimol/B4: 8.85135  Sterimol/L: 13.8714 
 
 Surface and Volume Properties
  Accessible surface: 513.675  Positive charged surface: 284.308  Negative charged surface: 229.367  Volume: 264.875
  Hydrophobic surface: 418.045  Hydrophilic surface: 95.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.