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ASINEX-ZINC04861019

 MMsINC code: MMs00387707
Type: Neutral
Formula: C19H20N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H20N6O3S/c26-19(21-16-4-2-1-3-5-16)15-10-12-24(13-11-15)29(27,28)18-8-6-17(7-9-18)25-14-20-22-23-25/h1-9,14-15H,10-13H2,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.474 g/mol  logS: -3.27218  SlogP: 1.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043274  Sterimol/B1: 3.35687  Sterimol/B2: 3.69927  Sterimol/B3: 4.66113
  Sterimol/B4: 4.70887  Sterimol/L: 21.6336 
 
 Surface and Volume Properties
  Accessible surface: 649.525  Positive charged surface: 342.171  Negative charged surface: 272.607  Volume: 363.5
  Hydrophobic surface: 514.477  Hydrophilic surface: 135.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.