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CHEMBLOCK-ZINC00034778

 MMsINC code: MMs00486985
Type: Neutral
Formula: C14H9F3N2S2
SMILES:   s1c2c(nc1Sc1ccc(cc1N)C(F)(F)F)cccc2
InChI:   InChI=1/C14H9F3N2S2/c15-14(16,17)8-5-6-11(9(18)7-8)20-13-19-10-3-1-2-4-12(10)21-13/h1-7H,18H2

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Potential Energy
Epot(MMFF94)=73.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.366 g/mol  logS: -6.29442  SlogP: 5.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989532  Sterimol/B1: 3.84069  Sterimol/B2: 3.98188  Sterimol/B3: 4.17855
  Sterimol/B4: 4.98029  Sterimol/L: 15.3565 
 
 Surface and Volume Properties
  Accessible surface: 493.754  Positive charged surface: 200.938  Negative charged surface: 292.816  Volume: 259.875
  Hydrophobic surface: 318.033  Hydrophilic surface: 175.721
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.