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ASINEX-ZINC04736087

 MMsINC code: MMs00367806
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1-c1ccccc1)C)C)C
InChI:   InChI=1/C16H17N5OS2/c1-10-9-23-15(17-10)18-14(22)11(2)24-16-20-19-12(3)21(16)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,17,18,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=85.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.42508  SlogP: 3.45994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449249  Sterimol/B1: 2.90179  Sterimol/B2: 4.48286  Sterimol/B3: 4.86666
  Sterimol/B4: 5.25172  Sterimol/L: 17.5545 
 
 Surface and Volume Properties
  Accessible surface: 619.567  Positive charged surface: 337.551  Negative charged surface: 282.016  Volume: 326.875
  Hydrophobic surface: 474.598  Hydrophilic surface: 144.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.