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


ENAMINE-ZINC00715666

 MMsINC code: MMs01235361
Type: Neutral
Formula: C18H17NO8S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(cc(OC)c1OC)\C=C\C(O)=O
InChI:   InChI=1/C18H17NO8S/c1-26-14-9-11(3-8-16(20)21)10-15(17(14)27-2)28(24,25)19-13-6-4-12(5-7-13)18(22)23/h3-10,19H,1-2H3,(H,20,21)(H,22,23)/b8-3+

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)=81.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.399 g/mol  logS: -3.5921  SlogP: 2.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239834  Sterimol/B1: 2.29078  Sterimol/B2: 5.25464  Sterimol/B3: 7.22413
  Sterimol/B4: 7.8731  Sterimol/L: 13.2595 
 
 Surface and Volume Properties
  Accessible surface: 627.193  Positive charged surface: 381.044  Negative charged surface: 246.15  Volume: 341.75
  Hydrophobic surface: 353.943  Hydrophilic surface: 273.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01235362
ENAMINE-ZINC00715666