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CHEMDIV-ZINC06721046

 MMsINC code: MMs01000568
Type: Neutral
Formula: C20H20FN5OS
SMILES:   S1c2n(NC(C1C(=O)NCCC)c1ccc(F)cc1)c(nn2)-c1ccccc1
InChI:   InChI=1/C20H20FN5OS/c1-2-12-22-19(27)17-16(13-8-10-15(21)11-9-13)25-26-18(23-24-20(26)28-17)14-6-4-3-5-7-14/h3-11,16-17,25H,2,12H2,1H3,(H,22,27)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=106.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.79675  SlogP: 3.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303495  Sterimol/B1: 2.44837  Sterimol/B2: 2.87636  Sterimol/B3: 6.8968
  Sterimol/B4: 10.4619  Sterimol/L: 13.6268 
 
 Surface and Volume Properties
  Accessible surface: 616.73  Positive charged surface: 319.989  Negative charged surface: 296.741  Volume: 359.5
  Hydrophobic surface: 483.81  Hydrophilic surface: 132.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.