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ASINEX-ZINC01354798

 MMsINC code: MMs00243889
Type: Neutral
Formula: C20H16N2O3S
SMILES:   S(CC(OCc1ccccc1)=O)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H16N2O3S/c1-24-17-8-7-15-9-16(11-21)20(22-18(15)10-17)26-13-19(23)25-12-14-5-3-2-4-6-14/h2-10H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.88346  SlogP: 4.21698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281763  Sterimol/B1: 2.57325  Sterimol/B2: 3.6177  Sterimol/B3: 3.61784
  Sterimol/B4: 11.1563  Sterimol/L: 17.4075 
 
 Surface and Volume Properties
  Accessible surface: 660.107  Positive charged surface: 384.311  Negative charged surface: 269.832  Volume: 342
  Hydrophobic surface: 488.263  Hydrophilic surface: 171.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.