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ENAMINE-ZINC05426481

 MMsINC code: MMs01611620
Type: Neutral
Formula: C20H21NO6S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COC(=O)c1ccc(OC)cc1)CC
InChI:   InChI=1/C20H21NO6S/c1-3-28(24,25)21-11-10-15-12-16(6-9-18(15)21)19(22)13-27-20(23)14-4-7-17(26-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.455 g/mol  logS: -4.34088  SlogP: 2.44707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148927  Sterimol/B1: 2.28567  Sterimol/B2: 2.47839  Sterimol/B3: 4.0747
  Sterimol/B4: 7.38056  Sterimol/L: 22.0688 
 
 Surface and Volume Properties
  Accessible surface: 666.135  Positive charged surface: 416.924  Negative charged surface: 249.211  Volume: 361
  Hydrophobic surface: 509.743  Hydrophilic surface: 156.392
 
 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.