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ASINEX-ZINC04168564

 MMsINC code: MMs00313832
Type: Neutral
Formula: C20H16BrN3S
SMILES:   Brc1ccc(cc1)C=1NN=C(c2cc(ccc2N=1)CC)c1sccc1
InChI:   InChI=1/C20H16BrN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=127.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.339 g/mol  logS: -7.76418  SlogP: 5.50687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605274  Sterimol/B1: 2.82024  Sterimol/B2: 3.42656  Sterimol/B3: 4.1579
  Sterimol/B4: 8.81933  Sterimol/L: 17.8064 
 
 Surface and Volume Properties
  Accessible surface: 614.445  Positive charged surface: 288.038  Negative charged surface: 326.407  Volume: 350.125
  Hydrophobic surface: 547.371  Hydrophilic surface: 67.074
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.