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MAYBRIDGE-ZINC00066562

 MMsINC code: MMs02126823
Type: Neutral
Formula: C20H17N3S
SMILES:   s1cc(c2c1ncnc2NCCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H17N3S/c1-3-7-15(8-4-1)11-12-21-19-18-17(16-9-5-2-6-10-16)13-24-20(18)23-14-22-19/h1-10,13-14H,11-12H2,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=74.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -6.91614  SlogP: 5.01287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091528  Sterimol/B1: 3.61401  Sterimol/B2: 3.65826  Sterimol/B3: 6.08981
  Sterimol/B4: 6.41475  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 575.996  Positive charged surface: 324.591  Negative charged surface: 247.115  Volume: 321.5
  Hydrophobic surface: 496.693  Hydrophilic surface: 79.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.