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ENAMINE-ZINC04037215

 MMsINC code: MMs01530882
Type: Neutral
Formula: C16H14FN3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(F)cc1
InChI:   InChI=1/C16H14FN3S/c17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15/h5-9H,1-4H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=65.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.86804  SlogP: 4.45274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382467  Sterimol/B1: 2.22952  Sterimol/B2: 2.74523  Sterimol/B3: 3.66584
  Sterimol/B4: 7.22383  Sterimol/L: 14.5833 
 
 Surface and Volume Properties
  Accessible surface: 502.001  Positive charged surface: 300.13  Negative charged surface: 196.867  Volume: 269.5
  Hydrophobic surface: 433.877  Hydrophilic surface: 68.124
 
 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.