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ASINEX-ZINC00888553

 MMsINC code: MMs00208945
Type: Neutral
Formula: C16H14BrN3OS2
SMILES:   Brc1ccc(NC(=O)CSc2ncnc3sc(C)c(c23)C)cc1
InChI:   InChI=1/C16H14BrN3OS2/c1-9-10(2)23-16-14(9)15(18-8-19-16)22-7-13(21)20-12-5-3-11(17)4-6-12/h3-6,8H,7H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=85.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.344 g/mol  logS: -7.44601  SlogP: 4.80144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149241  Sterimol/B1: 2.47692  Sterimol/B2: 2.63188  Sterimol/B3: 2.84879
  Sterimol/B4: 7.72846  Sterimol/L: 18.9745 
 
 Surface and Volume Properties
  Accessible surface: 605.434  Positive charged surface: 298.868  Negative charged surface: 301.828  Volume: 325.875
  Hydrophobic surface: 473.627  Hydrophilic surface: 131.807
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.