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ASINEX-ZINC01361829

 MMsINC code: MMs00246738
Type: Neutral
Formula: C19H26N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H26N6O3S/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/h6-9,14-16H,1-5,10-13H2,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.522 g/mol  logS: -2.91946  SlogP: 1.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102358  Sterimol/B1: 2.5403  Sterimol/B2: 5.2204  Sterimol/B3: 5.74468
  Sterimol/B4: 6.54713  Sterimol/L: 16.3298 
 
 Surface and Volume Properties
  Accessible surface: 661.73  Positive charged surface: 404.198  Negative charged surface: 224.182  Volume: 379.375
  Hydrophobic surface: 523.023  Hydrophilic surface: 138.707
 
 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.