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ASINEX-ZINC04944038

 MMsINC code: MMs00408615
Type: Neutral
Formula: C21H19N5OS
SMILES:   s1cc(cc1)CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=1CCCCC=1N=N2
InChI:   InChI=1/C21H19N5OS/c27-20(11-14-9-10-28-13-14)22-16-7-5-15(6-8-16)18-12-26-19-4-2-1-3-17(19)24-25-21(26)23-18/h5-10,12-13H,1-4,11H2,(H,22,27)

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Potential Energy
Epot(MMFF94)=90.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.483 g/mol  logS: -5.73616  SlogP: 5.63267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02598  Sterimol/B1: 2.45693  Sterimol/B2: 3.75035  Sterimol/B3: 4.91113
  Sterimol/B4: 5.23394  Sterimol/L: 21.1877 
 
 Surface and Volume Properties
  Accessible surface: 654.789  Positive charged surface: 364.038  Negative charged surface: 290.751  Volume: 360.375
  Hydrophobic surface: 573.664  Hydrophilic surface: 81.125
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.