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MAYBRIDGE-ZINC00101697

 MMsINC code: MMs02131863
Type: Neutral
Formula: C15H15FN2O2S
SMILES:   S(C(C([N+](=O)[O-])C)c1ccc(F)cc1)c1ccccc1N
InChI:   InChI=1/C15H15FN2O2S/c1-10(18(19)20)15(11-6-8-12(16)9-7-11)21-14-5-3-2-4-13(14)17/h2-10,15H,17H2,1H3/t10-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -5.27796  SlogP: 4.002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264163  Sterimol/B1: 2.06147  Sterimol/B2: 3.43356  Sterimol/B3: 4.85343
  Sterimol/B4: 9.08538  Sterimol/L: 12.762 
 
 Surface and Volume Properties
  Accessible surface: 495.661  Positive charged surface: 255.747  Negative charged surface: 239.914  Volume: 272.125
  Hydrophobic surface: 345.253  Hydrophilic surface: 150.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.