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PUBCHEM-ZINC00272744

 MMsINC code: MMs02648764
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-10-7-11(2)9-12(8-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.78479  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315238  Sterimol/B1: 2.30454  Sterimol/B2: 4.41036  Sterimol/B3: 4.90268
  Sterimol/B4: 7.2658  Sterimol/L: 11.057 
 
 Surface and Volume Properties
  Accessible surface: 489.978  Positive charged surface: 240.861  Negative charged surface: 249.117  Volume: 265.375
  Hydrophobic surface: 365.347  Hydrophilic surface: 124.631
 
 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.