logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05747537

 MMsINC code: MMs03369370
Type: Neutral
Formula: C17H21NO7S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)\C=C\c2ccc(OC)cc2OC)CC1
InChI:   InChI=1/C17H21NO7S/c1-23-14-5-3-12(15(9-14)24-2)4-6-17(20)25-10-16(19)18-13-7-8-26(21,22)11-13/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,18,19)/b6-4+/t13-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=84.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.421 g/mol  logS: -3.00754  SlogP: 0.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163176  Sterimol/B1: 1.969  Sterimol/B2: 3.26296  Sterimol/B3: 3.89865
  Sterimol/B4: 8.73432  Sterimol/L: 20.4915 
 
 Surface and Volume Properties
  Accessible surface: 665.776  Positive charged surface: 434.741  Negative charged surface: 231.034  Volume: 335.625
  Hydrophobic surface: 487.035  Hydrophilic surface: 178.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.