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ASINEX-ZINC01352878

MMsINC code: MMs00243314

Type: Neutral
Formula: C18H15N3O3S
SMILES:   s1cccc1C(=O)Nc1ccc(nc1)NC(=O)c1ccccc1OC
InChI:   InChI=1/C18H15N3O3S/c1-24-14-6-3-2-5-13(14)17(22)21-16-9-8-12(11-19-16)20-18(23)15-7-4-10-25-15/h2-11H,1H3,(H,20,23)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -4.23503  SlogP: 3.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961687  Sterimol/B1: 2.48923  Sterimol/B2: 2.58454  Sterimol/B3: 3.02878
  Sterimol/B4: 7.46976  Sterimol/L: 19.8404 
 
 Surface and Volume Properties
  Accessible surface: 600.619  Positive charged surface: 355.763  Negative charged surface: 244.856  Volume: 318.625
  Hydrophobic surface: 507.383  Hydrophilic surface: 93.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.