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ASINEX-ZINC01363886

 MMsINC code: MMs00247778
Type: Neutral
Formula: C19H19FN6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1F)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H19FN6O3S/c20-17-5-1-2-6-18(17)22-19(27)14-4-3-11-25(12-14)30(28,29)16-9-7-15(8-10-16)26-13-21-23-24-26/h1-2,5-10,13-14H,3-4,11-12H2,(H,22,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -3.56716  SlogP: 1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458528  Sterimol/B1: 2.55874  Sterimol/B2: 2.57942  Sterimol/B3: 5.21617
  Sterimol/B4: 7.92307  Sterimol/L: 19.8753 
 
 Surface and Volume Properties
  Accessible surface: 651.854  Positive charged surface: 327.884  Negative charged surface: 290.679  Volume: 365.375
  Hydrophobic surface: 521.083  Hydrophilic surface: 130.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.