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CHEMBRIDGE-ZINC00193298

 MMsINC code: MMs00594609
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N(C)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C20H17N3OS/c1-14-17-13-18(19(24)22(2)15-9-5-3-6-10-15)25-20(17)23(21-14)16-11-7-4-8-12-16/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=177.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -6.13403  SlogP: 4.67202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182257  Sterimol/B1: 1.969  Sterimol/B2: 2.68119  Sterimol/B3: 2.94175
  Sterimol/B4: 9.41868  Sterimol/L: 17.8817 
 
 Surface and Volume Properties
  Accessible surface: 593.172  Positive charged surface: 320.83  Negative charged surface: 266.964  Volume: 328.375
  Hydrophobic surface: 553.849  Hydrophilic surface: 39.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.