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PUBCHEM-ZINC04846081

 MMsINC code: MMs03178481
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C
InChI:   InChI=1/C13H12N2O4S/c1-10-3-2-4-13(9-10)20(18,19)14-11-5-7-12(8-6-11)15(16)17/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=51.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.31087  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150376  Sterimol/B1: 2.52637  Sterimol/B2: 3.93213  Sterimol/B3: 4.88542
  Sterimol/B4: 5.94418  Sterimol/L: 14.1798 
 
 Surface and Volume Properties
  Accessible surface: 484.68  Positive charged surface: 224.71  Negative charged surface: 259.97  Volume: 250
  Hydrophobic surface: 321.324  Hydrophilic surface: 163.356
 
 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.