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ASINEX-ZINC00668135

 MMsINC code: MMs00147240
Type: Neutral
Formula: C22H18N2O3S
SMILES:   S(CC(OC)=O)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C22H18N2O3S/c1-26-17-10-8-15(9-11-17)18-12-20(16-6-4-3-5-7-16)24-22(19(18)13-23)28-14-21(25)27-2/h3-12H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -7.09044  SlogP: 4.56098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02382  Sterimol/B1: 2.51166  Sterimol/B2: 3.87705  Sterimol/B3: 4.0865
  Sterimol/B4: 9.03336  Sterimol/L: 19.5089 
 
 Surface and Volume Properties
  Accessible surface: 670.341  Positive charged surface: 399.289  Negative charged surface: 261.446  Volume: 370.625
  Hydrophobic surface: 517.481  Hydrophilic surface: 152.86
 
 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.