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ASINEX-ZINC00159165

 MMsINC code: MMs00083225
Type: Neutral
Formula: C15H16N4OS
SMILES:   s1c2c(ncnc2N2CCOCC2)c2c1nc(cc2C)C
InChI:   InChI=1/C15H16N4OS/c1-9-7-10(2)18-15-11(9)12-13(21-15)14(17-8-16-12)19-3-5-20-6-4-19/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -4.42747  SlogP: 2.69294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281766  Sterimol/B1: 2.93972  Sterimol/B2: 3.02482  Sterimol/B3: 3.22825
  Sterimol/B4: 6.98302  Sterimol/L: 15.31 
 
 Surface and Volume Properties
  Accessible surface: 511.785  Positive charged surface: 375.675  Negative charged surface: 130.548  Volume: 275.75
  Hydrophobic surface: 412.345  Hydrophilic surface: 99.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.