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ASINEX-ZINC01326705

 MMsINC code: MMs00235524
Type: Neutral
Formula: C19H17FN2OS
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)c1cc(F)ccc1)cccc2
InChI:   InChI=1/C19H17FN2OS/c20-15-5-3-4-14(12-15)19(23)22-10-8-13(9-11-22)18-21-16-6-1-2-7-17(16)24-18/h1-7,12-13H,8-11H2

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Potential Energy
Epot(MMFF94)=68.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.422 g/mol  logS: -4.49324  SlogP: 4.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850715  Sterimol/B1: 3.38986  Sterimol/B2: 3.58459  Sterimol/B3: 4.45706
  Sterimol/B4: 5.15466  Sterimol/L: 17.2861 
 
 Surface and Volume Properties
  Accessible surface: 568.043  Positive charged surface: 321.324  Negative charged surface: 246.719  Volume: 310.375
  Hydrophobic surface: 513.751  Hydrophilic surface: 54.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.