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ASINEX-ZINC04839369

 MMsINC code: MMs00377069
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H20N2O2S/c1-16(17-9-4-2-5-10-17)23-22(26)20(15-19-13-8-14-27-19)24-21(25)18-11-6-3-7-12-18/h2-16H,1H3,(H,23,26)(H,24,25)/b20-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.94463  SlogP: 4.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094924  Sterimol/B1: 2.26609  Sterimol/B2: 2.27981  Sterimol/B3: 6.14813
  Sterimol/B4: 8.9985  Sterimol/L: 16.924 
 
 Surface and Volume Properties
  Accessible surface: 633.741  Positive charged surface: 340.549  Negative charged surface: 293.192  Volume: 363.75
  Hydrophobic surface: 570.687  Hydrophilic surface: 63.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.