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PUBCHEM-ZINC05277887

 MMsINC code: MMs03230845
Type: Neutral
Formula: C13H9NO3S
SMILES:   s1cccc1\C=C\C(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H9NO3S/c15-13(8-7-10-4-3-9-18-10)11-5-1-2-6-12(11)14(16)17/h1-9H/b8-7+

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Potential Energy
Epot(MMFF94)=69.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.56041  SlogP: 3.5524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921881  Sterimol/B1: 2.753  Sterimol/B2: 2.91901  Sterimol/B3: 4.53885
  Sterimol/B4: 6.09104  Sterimol/L: 14.6197 
 
 Surface and Volume Properties
  Accessible surface: 457.343  Positive charged surface: 176.764  Negative charged surface: 280.579  Volume: 227.375
  Hydrophobic surface: 362.718  Hydrophilic surface: 94.625
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.