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ASINEX-ZINC02478188

 MMsINC code: MMs00272590
Type: Neutral
Formula: C20H14N2O2S
SMILES:   s1cccc1C(=O)COc1ccc(cc1)-c1nc2c(nc1)cccc2
InChI:   InChI=1/C20H14N2O2S/c23-19(20-6-3-11-25-20)13-24-15-9-7-14(8-10-15)18-12-21-16-4-1-2-5-17(16)22-18/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -5.03556  SlogP: 4.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00142693  Sterimol/B1: 2.37472  Sterimol/B2: 2.3754  Sterimol/B3: 3.57642
  Sterimol/B4: 4.99783  Sterimol/L: 21.0538 
 
 Surface and Volume Properties
  Accessible surface: 603.419  Positive charged surface: 298.091  Negative charged surface: 299.792  Volume: 322.625
  Hydrophobic surface: 517.325  Hydrophilic surface: 86.094
 
 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.