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CHEMBRIDGE-ZINC04194515

 MMsINC code: MMs00765584
Type: Neutral
Formula: C19H13NO3S
SMILES:   s1c(ccc1[N+](=O)[O-])\C=C\C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H13NO3S/c21-18(12-10-17-11-13-19(24-17)20(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H/b12-10+

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Potential Energy
Epot(MMFF94)=103.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -7.29805  SlogP: 5.2194  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.01643e-07  Sterimol/B1: 2.17895  Sterimol/B2: 2.19105  Sterimol/B3: 4.2102
  Sterimol/B4: 6.05127  Sterimol/L: 19.2477 
 
 Surface and Volume Properties
  Accessible surface: 582.727  Positive charged surface: 208.229  Negative charged surface: 363.427  Volume: 306.375
  Hydrophobic surface: 463.827  Hydrophilic surface: 118.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.