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PUBCHEM-ZINC00460590

 MMsINC code: MMs02687226
Type: Neutral
Formula: C9H7N3O4S
SMILES:   S(=O)(=O)(n1nccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H7N3O4S/c13-12(14)8-4-1-2-5-9(8)17(15,16)11-7-3-6-10-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.238 g/mol  logS: -2.55211  SlogP: 1.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166956  Sterimol/B1: 2.66307  Sterimol/B2: 4.24432  Sterimol/B3: 4.69425
  Sterimol/B4: 5.13563  Sterimol/L: 11.3796 
 
 Surface and Volume Properties
  Accessible surface: 397.45  Positive charged surface: 178.348  Negative charged surface: 219.102  Volume: 195.875
  Hydrophobic surface: 263.798  Hydrophilic surface: 133.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.