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ASINEX-ZINC00783647

 MMsINC code: MMs00162482
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1c(cc(nc1C)C)C)C)-c1ccccc1
InChI:   InChI=1/C21H20N4OS/c1-12-10-13(2)22-15(4)19(12)23-20(26)18-11-17-14(3)24-25(21(17)27-18)16-8-6-5-7-9-16/h5-11H,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -5.76913  SlogP: 4.96798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047344  Sterimol/B1: 2.39117  Sterimol/B2: 4.44169  Sterimol/B3: 5.49928
  Sterimol/B4: 7.07112  Sterimol/L: 18.7445 
 
 Surface and Volume Properties
  Accessible surface: 652.228  Positive charged surface: 363.97  Negative charged surface: 282.229  Volume: 359.75
  Hydrophobic surface: 606.691  Hydrophilic surface: 45.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.