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ENAMINE-ZINC02642781

 MMsINC code: MMs01269941
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(OCC(=O)Nc1ccccc1C(C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H28N2O5S/c1-16(2)19-7-4-5-8-20(19)24-22(26)15-30-23(27)21-9-6-14-25(21)31(28,29)18-12-10-17(3)11-13-18/h4-5,7-8,10-13,16,21H,6,9,14-15H2,1-3H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.92025  SlogP: 3.45342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617518  Sterimol/B1: 2.30427  Sterimol/B2: 4.21705  Sterimol/B3: 4.42979
  Sterimol/B4: 7.91277  Sterimol/L: 20.3923 
 
 Surface and Volume Properties
  Accessible surface: 748.908  Positive charged surface: 465.925  Negative charged surface: 282.983  Volume: 417.625
  Hydrophobic surface: 602.516  Hydrophilic surface: 146.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.