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


CHEMDIV-ZINC06913931

 MMsINC code: MMs01060283
Type: Neutral
Formula: C14H15NO6S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)c1C(OC)=O
InChI:   InChI=1/C14H15NO6S2/c1-19-9-4-5-11(20-2)10(8-9)15-23(17,18)12-6-7-22-13(12)14(16)21-3/h4-8,15H,1-3H3

Download   format file 
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)=78.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.407 g/mol  logS: -3.33588  SlogP: 2.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175509  Sterimol/B1: 2.77476  Sterimol/B2: 3.18825  Sterimol/B3: 5.94763
  Sterimol/B4: 9.06559  Sterimol/L: 12.9153 
 
 Surface and Volume Properties
  Accessible surface: 558.878  Positive charged surface: 369.56  Negative charged surface: 189.318  Volume: 293.375
  Hydrophobic surface: 452.594  Hydrophilic surface: 106.284
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.