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PUBCHEM-ZINC06439024

 MMsINC code: MMs03729564
Type: Neutral
Formula: C14H19NO7S
SMILES:   S(=O)(=O)(NC(C(OCC)=O)C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C14H19NO7S/c1-4-21-13(16)12(14(17)22-5-2)15-23(18,19)11-8-6-10(20-3)7-9-11/h6-9,12,15H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.372 g/mol  logS: -2.744  SlogP: 0.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210158  Sterimol/B1: 2.34193  Sterimol/B2: 4.13235  Sterimol/B3: 6.44057
  Sterimol/B4: 6.86084  Sterimol/L: 14.8555 
 
 Surface and Volume Properties
  Accessible surface: 590.26  Positive charged surface: 377.993  Negative charged surface: 212.266  Volume: 301.875
  Hydrophobic surface: 404.72  Hydrophilic surface: 185.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.