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ASINEX-ZINC04898026

 MMsINC code: MMs00398400
Type: Neutral
Formula: C20H18N6OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)C=1n2ncnc2N=C(C=1)c1ccccc1
InChI:   InChI=1/C20H18N6OS/c27-19(17-7-4-12-28-17)25-10-8-24(9-11-25)18-13-16(15-5-2-1-3-6-15)23-20-21-14-22-26(18)20/h1-7,12-14H,8-11H2

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Potential Energy
Epot(MMFF94)=166.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.471 g/mol  logS: -5.16672  SlogP: 2.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772005  Sterimol/B1: 2.54452  Sterimol/B2: 3.83821  Sterimol/B3: 4.55336
  Sterimol/B4: 10.2877  Sterimol/L: 17.6274 
 
 Surface and Volume Properties
  Accessible surface: 626.931  Positive charged surface: 379.743  Negative charged surface: 247.187  Volume: 356.375
  Hydrophobic surface: 480.766  Hydrophilic surface: 146.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.