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ASINEX-ZINC04993788

 MMsINC code: MMs00426276
Type: Tautomer
Formula: C15H17N5S2
SMILES:   s1cccc1CNCCCSc1nnnn1-c1ccccc1
InChI:   InChI=1/C15H17N5S2/c1-2-6-13(7-3-1)20-15(17-18-19-20)22-11-5-9-16-12-14-8-4-10-21-14/h1-4,6-8,10,16H,5,9,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.468 g/mol  logS: -4.21975  SlogP: 3.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254706  Sterimol/B1: 2.40925  Sterimol/B2: 3.41967  Sterimol/B3: 3.81186
  Sterimol/B4: 7.47582  Sterimol/L: 19.3916 
 
 Surface and Volume Properties
  Accessible surface: 605.175  Positive charged surface: 304.395  Negative charged surface: 267.138  Volume: 307.875
  Hydrophobic surface: 512.886  Hydrophilic surface: 92.289
 
 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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Parent related molecule:


MMs00426275
ASINEX-ZINC04993788