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NCID-ZINC05181183

 MMsINC code: MMs02446412
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)=91.2814 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: 0.119799  Sterimol/B1: 2.45862  Sterimol/B2: 3.37127  Sterimol/B3: 4.59038
  Sterimol/B4: 6.64919  Sterimol/L: 13.2971 
 
 Surface and Volume Properties
  Accessible surface: 439.892  Positive charged surface: 198.707  Negative charged surface: 241.185  Volume: 225.875
  Hydrophobic surface: 370.328  Hydrophilic surface: 69.564
 
 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.