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ASINEX-ZINC00892051

 MMsINC code: MMs00210007
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1C=1NN=C(c2c(N=1)cccc2)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C22H20N4OS/c1-2-5-19-18(4-1)21(24-25-22(23-19)20-6-3-15-28-20)16-7-9-17(10-8-16)26-11-13-27-14-12-26/h1-10,15H,11-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=203.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.90354  SlogP: 4.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713955  Sterimol/B1: 2.56207  Sterimol/B2: 2.8979  Sterimol/B3: 4.64017
  Sterimol/B4: 9.93933  Sterimol/L: 17.3481 
 
 Surface and Volume Properties
  Accessible surface: 648.084  Positive charged surface: 395.924  Negative charged surface: 252.16  Volume: 366.375
  Hydrophobic surface: 574.909  Hydrophilic surface: 73.175
 
 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.