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MAYBRIDGE-ZINC01042929

 MMsINC code: MMs02154858
Type: Neutral
Formula: C17H12F3N3OS
SMILES:   s1cc(nc1-c1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccccc1
InChI:   InChI=1/C17H12F3N3OS/c18-17(19,20)12-8-6-11(7-9-12)15-22-14(10-25-15)23-16(24)21-13-4-2-1-3-5-13/h1-10H,(H2,21,23,24)

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Potential Energy
Epot(MMFF94)=69.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.363 g/mol  logS: -6.17515  SlogP: 5.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172057  Sterimol/B1: 2.45482  Sterimol/B2: 2.79388  Sterimol/B3: 2.80266
  Sterimol/B4: 8.78442  Sterimol/L: 16.8703 
 
 Surface and Volume Properties
  Accessible surface: 581.418  Positive charged surface: 252.764  Negative charged surface: 328.654  Volume: 304.375
  Hydrophobic surface: 399.921  Hydrophilic surface: 181.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.