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IFLAB-ZINC05154745

 MMsINC code: MMs02076497
Type: Neutral
Formula: C17H14FN3OS
SMILES:   S(Cc1ccc(F)cc1)C1=NC(=O)C(=NN1)Cc1ccccc1
InChI:   InChI=1/C17H14FN3OS/c18-14-8-6-13(7-9-14)11-23-17-19-16(22)15(20-21-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=71.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -5.87216  SlogP: 3.40977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582438  Sterimol/B1: 2.24809  Sterimol/B2: 3.61366  Sterimol/B3: 3.66932
  Sterimol/B4: 6.13019  Sterimol/L: 18.6767 
 
 Surface and Volume Properties
  Accessible surface: 575.765  Positive charged surface: 307.647  Negative charged surface: 268.118  Volume: 295.75
  Hydrophobic surface: 431.969  Hydrophilic surface: 143.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.