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NCID-ZINC01595365

 MMsINC code: MMs02249691
Type: Neutral
Formula: C12H9FN2O2S
SMILES:   S(c1ccccc1N)c1ccc(F)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H9FN2O2S/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H,14H2

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Potential Energy
Epot(MMFF94)=84.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.28 g/mol  logS: -5.03623  SlogP: 3.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180297  Sterimol/B1: 3.59241  Sterimol/B2: 4.10028  Sterimol/B3: 4.45773
  Sterimol/B4: 5.13799  Sterimol/L: 12.4693 
 
 Surface and Volume Properties
  Accessible surface: 433.926  Positive charged surface: 195.92  Negative charged surface: 238.006  Volume: 219.875
  Hydrophobic surface: 296.17  Hydrophilic surface: 137.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.