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NCID-ZINC01622819

 MMsINC code: MMs02270396
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C14H12N2O4S/c1-9-3-5-13(11(7-9)15(17)18)21-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -6.75844  SlogP: 4.27104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119997  Sterimol/B1: 2.38512  Sterimol/B2: 3.90264  Sterimol/B3: 5.03224
  Sterimol/B4: 7.48153  Sterimol/L: 14.1057 
 
 Surface and Volume Properties
  Accessible surface: 492.469  Positive charged surface: 215.846  Negative charged surface: 276.622  Volume: 261.875
  Hydrophobic surface: 340.735  Hydrophilic surface: 151.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.