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ASINEX-ZINC01337189

 MMsINC code: MMs00238846
Type: Neutral
Formula: C20H19FN4OS
SMILES:   s1cc(nc1N1CCN(CC1)C(=O)Nc1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN4OS/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=126.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.35432  SlogP: 4.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287748  Sterimol/B1: 2.22772  Sterimol/B2: 3.59364  Sterimol/B3: 4.55441
  Sterimol/B4: 5.81545  Sterimol/L: 20.5326 
 
 Surface and Volume Properties
  Accessible surface: 639.232  Positive charged surface: 369.895  Negative charged surface: 269.337  Volume: 347.875
  Hydrophobic surface: 582.113  Hydrophilic surface: 57.119
 
 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.