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ASINEX-ZINC00807941

MMsINC code: MMs00173712

Type: Neutral
Formula: C22H18N2O2S
SMILES:   s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C22H18N2O2S/c1-15-7-2-4-9-18(15)23-21(25)14-24-13-17(16-8-3-5-10-19(16)24)22(26)20-11-6-12-27-20/h2-13H,14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -5.60517  SlogP: 5.14732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995766  Sterimol/B1: 2.35283  Sterimol/B2: 5.88194  Sterimol/B3: 6.45583
  Sterimol/B4: 6.61759  Sterimol/L: 16.268 
 
 Surface and Volume Properties
  Accessible surface: 637.23  Positive charged surface: 322.49  Negative charged surface: 308.695  Volume: 355.75
  Hydrophobic surface: 573.376  Hydrophilic surface: 63.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.