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ASINEX-ZINC04777309

 MMsINC code: MMs00370361
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)c1cc(ccc1)C)-c1cccnc1
InChI:   InChI=1/C20H17N5OS/c1-14-5-2-6-15(11-14)19(26)25-20(22-13-17-8-4-10-27-17)23-18(24-25)16-7-3-9-21-12-16/h2-12H,13H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.90681  SlogP: 4.27702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254572  Sterimol/B1: 2.05017  Sterimol/B2: 3.26761  Sterimol/B3: 3.94416
  Sterimol/B4: 13.6084  Sterimol/L: 15.8427 
 
 Surface and Volume Properties
  Accessible surface: 649.097  Positive charged surface: 372.405  Negative charged surface: 276.692  Volume: 349
  Hydrophobic surface: 560.74  Hydrophilic surface: 88.357
 
 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.