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ENAMINE-ZINC03305865

 MMsINC code: MMs01361092
Type: Neutral
Formula: C24H26N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)c1c2n(C=CC=C2)c(CCC(OC)=O)
c1C
InChI:   InChI=1/C24H26N2O6S/c1-17-20(9-10-22(27)31-2)26-11-4-3-8-21(26)23(17)24(28)18-6-5-7-19(16-18)33(29,30)25-12-14-32-15-13-25/h3-8,11,16H,9-10,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.546 g/mol  logS: -3.69218  SlogP: 2.65149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054114  Sterimol/B1: 3.61523  Sterimol/B2: 3.99911  Sterimol/B3: 4.54822
  Sterimol/B4: 8.43871  Sterimol/L: 20.5838 
 
 Surface and Volume Properties
  Accessible surface: 747.135  Positive charged surface: 476.442  Negative charged surface: 270.694  Volume: 428.5
  Hydrophobic surface: 602.407  Hydrophilic surface: 144.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.