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ENAMINE-ZINC03208343

 MMsINC code: MMs01306770
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)N2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H22N2O5S/c23-20(22-10-9-16-3-1-2-4-19(16)22)15-27-17-5-7-18(8-6-17)28(24,25)21-11-13-26-14-12-21/h1-8H,9-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.71461  SlogP: 1.67557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345475  Sterimol/B1: 2.52833  Sterimol/B2: 3.6732  Sterimol/B3: 3.76975
  Sterimol/B4: 8.09658  Sterimol/L: 18.3514 
 
 Surface and Volume Properties
  Accessible surface: 644.217  Positive charged surface: 413.258  Negative charged surface: 230.959  Volume: 362.75
  Hydrophobic surface: 530.262  Hydrophilic surface: 113.955
 
 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.