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ASINEX-ZINC01342530

 MMsINC code: MMs00240413
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C17H18N4OS2/c1-17(2,3)15-19-12-7-5-4-6-11(12)14(21-15)24-10-13(22)20-16-18-8-9-23-16/h4-9H,10H2,1-3H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=63.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -5.53248  SlogP: 4.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315569  Sterimol/B1: 2.37478  Sterimol/B2: 2.7693  Sterimol/B3: 4.87445
  Sterimol/B4: 9.33413  Sterimol/L: 17.0448 
 
 Surface and Volume Properties
  Accessible surface: 610.772  Positive charged surface: 358.076  Negative charged surface: 247.16  Volume: 328.625
  Hydrophobic surface: 436.378  Hydrophilic surface: 174.394
 
 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.