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MAYBRIDGE-ZINC00101701

 MMsINC code: MMs02131865
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)=82.2126 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: 0.257312  Sterimol/B1: 2.98084  Sterimol/B2: 4.58109  Sterimol/B3: 5.30176
  Sterimol/B4: 7.09357  Sterimol/L: 12.4132 
 
 Surface and Volume Properties
  Accessible surface: 500.942  Positive charged surface: 250.496  Negative charged surface: 250.446  Volume: 271.875
  Hydrophobic surface: 344.378  Hydrophilic surface: 156.564
 
 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.