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IFLAB-ZINC00254244

 MMsINC code: MMs01978056
Type: Neutral
Formula: C16H11F3N2S
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)c1ncnc2c1cccc2
InChI:   InChI=1/C16H11F3N2S/c17-16(18,19)12-7-5-11(6-8-12)9-22-15-13-3-1-2-4-14(13)20-10-21-15/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.338 g/mol  logS: -6.29153  SlogP: 5.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484459  Sterimol/B1: 2.56391  Sterimol/B2: 3.61701  Sterimol/B3: 3.61886
  Sterimol/B4: 7.28564  Sterimol/L: 16.5989 
 
 Surface and Volume Properties
  Accessible surface: 525.655  Positive charged surface: 245.382  Negative charged surface: 274.737  Volume: 272.5
  Hydrophobic surface: 332.255  Hydrophilic surface: 193.4
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.