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ENAMINE-ZINC03316275

 MMsINC code: MMs01367101
Type: Neutral
Formula: C19H20N2O8S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)CC(OCC(=O)Nc1cc2OCOc2cc1)=O
InChI:   InChI=1/C19H20N2O8S2/c22-17(20-13-1-3-15-16(9-13)29-12-28-15)11-27-18(23)10-14-2-4-19(30-14)31(24,25)21-5-7-26-8-6-21/h1-4,9H,5-8,10-12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=109.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.507 g/mol  logS: -4.10258  SlogP: 1.22207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230085  Sterimol/B1: 2.79474  Sterimol/B2: 3.22403  Sterimol/B3: 4.68388
  Sterimol/B4: 4.81568  Sterimol/L: 24.4855 
 
 Surface and Volume Properties
  Accessible surface: 726.57  Positive charged surface: 473.542  Negative charged surface: 253.029  Volume: 383.875
  Hydrophobic surface: 520.52  Hydrophilic surface: 206.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.