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ASINEX-ZINC01362674

 MMsINC code: MMs00247151
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1CNC(=O)CSc1nnc(n1CCC)-c1ncccc1
InChI:   InChI=1/C17H19N5OS2/c1-2-9-22-16(14-7-3-4-8-18-14)20-21-17(22)25-12-15(23)19-11-13-6-5-10-24-13/h3-8,10H,2,9,11-12H2,1H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -5.17297  SlogP: 3.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020792  Sterimol/B1: 2.0853  Sterimol/B2: 3.54659  Sterimol/B3: 3.66785
  Sterimol/B4: 8.84034  Sterimol/L: 20.4717 
 
 Surface and Volume Properties
  Accessible surface: 648.89  Positive charged surface: 378.257  Negative charged surface: 270.633  Volume: 345.125
  Hydrophobic surface: 499.872  Hydrophilic surface: 149.018
 
 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.