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ENAMINE-ZINC03425841

 MMsINC code: MMs01434409
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(OCC(=O)N1CCc2c(C1)cccc2)=O
InChI:   InChI=1/C24H28N2O5S/c27-23(25-15-12-19-8-3-4-9-21(19)17-25)18-31-24(28)20-10-7-11-22(16-20)32(29,30)26-13-5-1-2-6-14-26/h3-4,7-11,16H,1-2,5-6,12-15,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -4.65444  SlogP: 3.25937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272976  Sterimol/B1: 2.81107  Sterimol/B2: 3.50861  Sterimol/B3: 4.96108
  Sterimol/B4: 7.36462  Sterimol/L: 22.1895 
 
 Surface and Volume Properties
  Accessible surface: 732.915  Positive charged surface: 461.375  Negative charged surface: 271.54  Volume: 421.125
  Hydrophobic surface: 612.408  Hydrophilic surface: 120.507
 
 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.