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PUBCHEM-ZINC01925773

 MMsINC code: MMs02830652
Type: Neutral
Formula: C24H26N2O2S
SMILES:   s1c(C)c(nc1NC(=O)\C=C\c1ccc(OCCCC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O2S/c1-4-5-16-28-21-13-8-19(9-14-21)10-15-22(27)25-24-26-23(18(3)29-24)20-11-6-17(2)7-12-20/h6-15H,4-5,16H2,1-3H3,(H,25,26,27)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -7.60913  SlogP: 6.25774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00636387  Sterimol/B1: 2.66985  Sterimol/B2: 2.77652  Sterimol/B3: 2.86238
  Sterimol/B4: 7.64932  Sterimol/L: 25.029 
 
 Surface and Volume Properties
  Accessible surface: 753.34  Positive charged surface: 453.39  Negative charged surface: 299.951  Volume: 407.75
  Hydrophobic surface: 653.579  Hydrophilic surface: 99.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.