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ASINEX-ZINC01342752

 MMsINC code: MMs00240511
Type: Neutral
Formula: C19H18BrN3OS
SMILES:   Brc1ccccc1NC(=O)CSc1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H18BrN3OS/c1-2-7-17-21-15-10-5-3-8-13(15)19(23-17)25-12-18(24)22-16-11-6-4-9-14(16)20/h3-6,8-11H,2,7,12H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=74.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.343 g/mol  logS: -7.26318  SlogP: 5.07557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020137  Sterimol/B1: 2.03918  Sterimol/B2: 2.79394  Sterimol/B3: 3.07746
  Sterimol/B4: 11.0289  Sterimol/L: 17.5884 
 
 Surface and Volume Properties
  Accessible surface: 652.061  Positive charged surface: 343.78  Negative charged surface: 303.103  Volume: 353.75
  Hydrophobic surface: 542.177  Hydrophilic surface: 109.884
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.