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ASINEX-ZINC01342537

 MMsINC code: MMs00240416
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(N)cc2C)n1CC
InChI:   InChI=1/C17H19N5OS2/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-7-6-12(18)9-11(13)2/h4-9H,3,10,18H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=81.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.01373  SlogP: 3.91432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211538  Sterimol/B1: 2.01017  Sterimol/B2: 2.53668  Sterimol/B3: 4.28017
  Sterimol/B4: 6.86027  Sterimol/L: 20.905 
 
 Surface and Volume Properties
  Accessible surface: 634.256  Positive charged surface: 370.638  Negative charged surface: 263.618  Volume: 342.5
  Hydrophobic surface: 451.342  Hydrophilic surface: 182.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.