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PUBCHEM-ZINC06567167

 MMsINC code: MMs03801164
Type: Neutral
Formula: C15H12F3N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C15H12F3N3OS/c16-12-5-3-11(4-6-12)14(22,8-21-10-19-9-20-21)15(17,18)13-2-1-7-23-13/h1-7,9-10,22H,8H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=94.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.341 g/mol  logS: -4.01564  SlogP: 4.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197419  Sterimol/B1: 2.73562  Sterimol/B2: 3.28099  Sterimol/B3: 4.57717
  Sterimol/B4: 7.03651  Sterimol/L: 12.767 
 
 Surface and Volume Properties
  Accessible surface: 491.652  Positive charged surface: 259.478  Negative charged surface: 232.174  Volume: 278.75
  Hydrophobic surface: 382.652  Hydrophilic surface: 109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.