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IFLAB-ZINC05154887

 MMsINC code: MMs02076642
Type: Neutral
Formula: C18H13F3N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C18H13F3N2OS/c19-18(20,21)14-8-4-5-12(9-14)11-25-17-22-15(10-16(24)23-17)13-6-2-1-3-7-13/h1-10H,11H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=43.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.375 g/mol  logS: -6.60559  SlogP: 5.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737201  Sterimol/B1: 2.42793  Sterimol/B2: 4.00091  Sterimol/B3: 4.37799
  Sterimol/B4: 8.92076  Sterimol/L: 16.6573 
 
 Surface and Volume Properties
  Accessible surface: 576.055  Positive charged surface: 239.175  Negative charged surface: 336.88  Volume: 307.125
  Hydrophobic surface: 354.552  Hydrophilic surface: 221.503
 
 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.