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ASINEX-ZINC01329474

 MMsINC code: MMs00236675
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20N4O3S/c1-28-18-10-9-14(12-19(18)29-2)24-20(27)13-30-22-15(6-5-11-23-22)21-25-16-7-3-4-8-17(16)26-21/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -6.66195  SlogP: 4.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240753  Sterimol/B1: 2.5317  Sterimol/B2: 3.37213  Sterimol/B3: 4.6874
  Sterimol/B4: 10.0441  Sterimol/L: 18.8132 
 
 Surface and Volume Properties
  Accessible surface: 708.651  Positive charged surface: 499.797  Negative charged surface: 208.854  Volume: 387
  Hydrophobic surface: 592.581  Hydrophilic surface: 116.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.