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ASINEX-ZINC04124463

 MMsINC code: MMs00305698
Type: Neutral
Formula: C21H20N4S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H20N4S/c1-14-6-11-18-17(13-14)20(15-7-9-16(10-8-15)25(2)3)23-24-21(22-18)19-5-4-12-26-19/h4-13H,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=151.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.485 g/mol  logS: -6.08598  SlogP: 4.55642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739163  Sterimol/B1: 2.37879  Sterimol/B2: 2.77972  Sterimol/B3: 4.52351
  Sterimol/B4: 10.3087  Sterimol/L: 16.8913 
 
 Surface and Volume Properties
  Accessible surface: 630.567  Positive charged surface: 390.529  Negative charged surface: 240.038  Volume: 351.625
  Hydrophobic surface: 583.638  Hydrophilic surface: 46.929
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.