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MAYBRIDGE-ZINC00114396

 MMsINC code: MMs02133985
Type: Neutral
Formula: C13H10FN3S
SMILES:   s1cccc1-c1nn(-c2ccc(F)cc2)c(N)c1
InChI:   InChI=1/C13H10FN3S/c14-9-3-5-10(6-4-9)17-13(15)8-11(16-17)12-2-1-7-18-12/h1-8H,15H2

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Potential Energy
Epot(MMFF94)=77.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.308 g/mol  logS: -3.88364  SlogP: 3.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188089  Sterimol/B1: 2.47702  Sterimol/B2: 2.86307  Sterimol/B3: 3.10983
  Sterimol/B4: 6.20468  Sterimol/L: 15.3198 
 
 Surface and Volume Properties
  Accessible surface: 461.284  Positive charged surface: 209.753  Negative charged surface: 251.531  Volume: 231.875
  Hydrophobic surface: 396.936  Hydrophilic surface: 64.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.