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CHEMBRIDGE-ZINC00203453

 MMsINC code: MMs00595393
Type: Neutral
Formula: C16H14FN3S
SMILES:   S=C1NN=C(N1CCc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3S/c17-14-8-6-13(7-9-14)15-18-19-16(21)20(15)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=87.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.18682  SlogP: 2.92007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290101  Sterimol/B1: 2.51141  Sterimol/B2: 3.14775  Sterimol/B3: 4.40103
  Sterimol/B4: 7.946  Sterimol/L: 13.6435 
 
 Surface and Volume Properties
  Accessible surface: 503.753  Positive charged surface: 235.786  Negative charged surface: 267.967  Volume: 277.25
  Hydrophobic surface: 373.82  Hydrophilic surface: 129.933
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.