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ASINEX-ZINC05016834

 MMsINC code: MMs00436357
Type: Neutral
Formula: C12H16ClN5S
SMILES:   Cl\C(=C\CSC1=NN1c1nc(nc(C)c1CC)N)\C
InChI:   InChI=1/C12H16ClN5S/c1-4-9-8(3)15-11(14)16-10(9)18-12(17-18)19-6-5-7(2)13/h5H,4,6H2,1-3H3,(H2,14,15,16)/b7-5+

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Potential Energy
Epot(MMFF94)=87.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.814 g/mol  logS: -4.75418  SlogP: 3.00529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509258  Sterimol/B1: 2.39585  Sterimol/B2: 2.56454  Sterimol/B3: 4.3779
  Sterimol/B4: 8.12893  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 545.923  Positive charged surface: 311.539  Negative charged surface: 234.384  Volume: 273.25
  Hydrophobic surface: 332.349  Hydrophilic surface: 213.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.