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ENAMINE-ZINC06549508

 MMsINC code: MMs01670652
Type: Neutral
Formula: C22H17F3N2OS
SMILES:   s1cccc1C(CNC(=O)c1ccc(cc1)C(F)(F)F)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H17F3N2OS/c23-22(24,25)15-9-7-14(8-10-15)21(28)27-13-18(20-6-3-11-29-20)17-12-26-19-5-2-1-4-16(17)19/h1-12,18,26H,13H2,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.451 g/mol  logS: -6.15596  SlogP: 6.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105091  Sterimol/B1: 2.097  Sterimol/B2: 2.47265  Sterimol/B3: 5.95789
  Sterimol/B4: 8.33192  Sterimol/L: 18.4074 
 
 Surface and Volume Properties
  Accessible surface: 656.741  Positive charged surface: 285.333  Negative charged surface: 366.693  Volume: 362.125
  Hydrophobic surface: 472.829  Hydrophilic surface: 183.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.