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IFLAB-ZINC04059622

 MMsINC code: MMs02010164
Type: Neutral
Formula: C23H18F3NS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H18F3NS/c24-23(25,26)19-10-6-9-18(13-19)16-28-22-15-27(14-17-7-2-1-3-8-17)21-12-5-4-11-20(21)22/h1-13,15H,14,16H2

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Potential Energy
Epot(MMFF94)=87.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.464 g/mol  logS: -7.18254  SlogP: 7.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925735  Sterimol/B1: 2.72721  Sterimol/B2: 3.49948  Sterimol/B3: 5.00125
  Sterimol/B4: 9.50622  Sterimol/L: 16.8885 
 
 Surface and Volume Properties
  Accessible surface: 653.003  Positive charged surface: 297.332  Negative charged surface: 350.382  Volume: 365.625
  Hydrophobic surface: 500.246  Hydrophilic surface: 152.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.