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CHEMBLOCK-ZINC00706166

 MMsINC code: MMs00506640
Type: Neutral
Formula: C23H18N2O3S
SMILES:   S(CC(OC=C)=O)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C23H18N2O3S/c1-3-28-22(26)15-29-23-20(14-24)19(16-9-11-18(27-2)12-10-16)13-21(25-23)17-7-5-4-6-8-17/h3-13H,1,15H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -7.26189  SlogP: 5.07468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196684  Sterimol/B1: 2.51158  Sterimol/B2: 3.77502  Sterimol/B3: 3.87797
  Sterimol/B4: 9.43808  Sterimol/L: 20.5464 
 
 Surface and Volume Properties
  Accessible surface: 694.66  Positive charged surface: 366.443  Negative charged surface: 318.612  Volume: 381.625
  Hydrophobic surface: 503.496  Hydrophilic surface: 191.164
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.