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ASINEX-ZINC01361514

 MMsINC code: MMs00246613
Type: Neutral
Formula: C19H21FN4OS
SMILES:   s1c(cnc1NC(=O)c1n(nc(c1)C(C)(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H21FN4OS/c1-19(2,3)16-10-15(24(4)23-16)17(25)22-18-21-11-14(26-18)9-12-5-7-13(20)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=53.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -4.47874  SlogP: 4.51547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597159  Sterimol/B1: 2.71195  Sterimol/B2: 3.15303  Sterimol/B3: 5.21143
  Sterimol/B4: 7.34529  Sterimol/L: 18.3853 
 
 Surface and Volume Properties
  Accessible surface: 645.366  Positive charged surface: 408.544  Negative charged surface: 236.821  Volume: 348.5
  Hydrophobic surface: 522.341  Hydrophilic surface: 123.025
 
 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.