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PHARMEK-ZINC01275710

 MMsINC code: MMs02620417
Type: Neutral
Formula: C16H11F2N3OS
SMILES:   s1c(C(=O)c2ccc(F)cc2)c(nc1Nc1ccc(F)cc1)N
InChI:   InChI=1/C16H11F2N3OS/c17-10-3-1-9(2-4-10)13(22)14-15(19)21-16(23-14)20-12-7-5-11(18)6-8-12/h1-8H,19H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.346 g/mol  logS: -5.3244  SlogP: 3.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225881  Sterimol/B1: 2.22099  Sterimol/B2: 3.38044  Sterimol/B3: 4.18414
  Sterimol/B4: 4.87821  Sterimol/L: 17.0659 
 
 Surface and Volume Properties
  Accessible surface: 532.706  Positive charged surface: 261.616  Negative charged surface: 271.09  Volume: 277
  Hydrophobic surface: 406.872  Hydrophilic surface: 125.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.