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ASINEX-ZINC01342777

 MMsINC code: MMs00240534
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C16H16N4OS2/c1-2-5-13-18-12-7-4-3-6-11(12)15(19-13)23-10-14(21)20-16-17-8-9-22-16/h3-4,6-9H,2,5,10H2,1H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=49.4851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.64416  SlogP: 3.76957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018455  Sterimol/B1: 2.00219  Sterimol/B2: 2.44193  Sterimol/B3: 3.17433
  Sterimol/B4: 11.0339  Sterimol/L: 17.0344 
 
 Surface and Volume Properties
  Accessible surface: 597.166  Positive charged surface: 357.511  Negative charged surface: 234.344  Volume: 311.75
  Hydrophobic surface: 444.71  Hydrophilic surface: 152.456
 
 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.