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IFLAB-ZINC04099986

 MMsINC code: MMs02015948
Type: Neutral
Formula: C15H15F3N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1C(=O)C1CC1
InChI:   InChI=1/C15H15F3N2OS/c16-15(17,18)12-3-1-2-10(8-12)9-22-14-19-6-7-20(14)13(21)11-4-5-11/h1-3,8,11H,4-7,9H2

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Potential Energy
Epot(MMFF94)=57.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.358 g/mol  logS: -4.46919  SlogP: 4.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928147  Sterimol/B1: 2.48646  Sterimol/B2: 4.46766  Sterimol/B3: 5.40268
  Sterimol/B4: 6.1361  Sterimol/L: 16.0766 
 
 Surface and Volume Properties
  Accessible surface: 551.084  Positive charged surface: 301.054  Negative charged surface: 250.03  Volume: 282.375
  Hydrophobic surface: 342.116  Hydrophilic surface: 208.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.