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ASINEX-ZINC01363894

 MMsINC code: MMs00247782
Type: Neutral
Formula: C19H19FN6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(F)ccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H19FN6O3S/c20-15-4-1-5-16(11-15)22-19(27)14-3-2-10-25(12-14)30(28,29)18-8-6-17(7-9-18)26-13-21-23-24-26/h1,4-9,11,13-14H,2-3,10,12H2,(H,22,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0436 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: 0.12047  Sterimol/B1: 3.52748  Sterimol/B2: 4.63954  Sterimol/B3: 5.30913
  Sterimol/B4: 7.48215  Sterimol/L: 17.1508 
 
 Surface and Volume Properties
  Accessible surface: 649.73  Positive charged surface: 324.365  Negative charged surface: 292.417  Volume: 366.625
  Hydrophobic surface: 510.603  Hydrophilic surface: 139.127
 
 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.