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ENAMINE-ZINC01006920

 MMsINC code: MMs01237349
Type: Neutral
Formula: C19H12F3N3S
SMILES:   s1c2ncnc(Nc3cc(ccc3)C(F)(F)F)c2cc1-c1ccccc1
InChI:   InChI=1/C19H12F3N3S/c20-19(21,22)13-7-4-8-14(9-13)25-17-15-10-16(12-5-2-1-3-6-12)26-18(15)24-11-23-17/h1-11H,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=90.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.386 g/mol  logS: -7.93598  SlogP: 6.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228245  Sterimol/B1: 3.23612  Sterimol/B2: 3.49307  Sterimol/B3: 3.64338
  Sterimol/B4: 6.30913  Sterimol/L: 17.6788 
 
 Surface and Volume Properties
  Accessible surface: 578.633  Positive charged surface: 249.583  Negative charged surface: 323.558  Volume: 315.375
  Hydrophobic surface: 401.931  Hydrophilic surface: 176.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.