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ASINEX-ZINC00828412

 MMsINC code: MMs00184390
Type: Neutral
Formula: C16H14BrN3S
SMILES:   Brc1ccc(Nc2ncnc3sc4CCCCc4c23)cc1
InChI:   InChI=1/C16H14BrN3S/c17-10-5-7-11(8-6-10)20-15-14-12-3-1-2-4-13(12)21-16(14)19-9-18-15/h5-9H,1-4H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=67.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.279 g/mol  logS: -6.66345  SlogP: 5.07614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376427  Sterimol/B1: 2.22302  Sterimol/B2: 2.77104  Sterimol/B3: 3.67309
  Sterimol/B4: 7.21806  Sterimol/L: 15.7907 
 
 Surface and Volume Properties
  Accessible surface: 535.947  Positive charged surface: 284.65  Negative charged surface: 246.293  Volume: 294.625
  Hydrophobic surface: 467.823  Hydrophilic surface: 68.124
 
 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.