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CHEMBRIDGE-ZINC04891284

 MMsINC code: MMs00808879
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1\C=C(\NC(=O)c1cc(C)c(cc1)C)/C(=O)NCc1ccccc1OC
InChI:   InChI=1/C24H24N2O3S/c1-16-10-11-18(13-17(16)2)23(27)26-21(14-20-8-6-12-30-20)24(28)25-15-19-7-4-5-9-22(19)29-3/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.61564  SlogP: 4.72724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820901  Sterimol/B1: 3.87692  Sterimol/B2: 4.20213  Sterimol/B3: 5.50338
  Sterimol/B4: 8.58657  Sterimol/L: 19.3545 
 
 Surface and Volume Properties
  Accessible surface: 725.82  Positive charged surface: 426.385  Negative charged surface: 299.435  Volume: 403.875
  Hydrophobic surface: 655.116  Hydrophilic surface: 70.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.