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


ENAMINE-ZINC06786498

 MMsINC code: MMs01696615
Type: Tautomer
Formula: C20H15NO5S
SMILES:   S\1\C(=C/c2cc3OCOc3cc2)\C(=O)N/C/1=C/C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H15NO5S/c1-24-14-5-3-13(4-6-14)15(22)10-19-21-20(23)18(27-19)9-12-2-7-16-17(8-12)26-11-25-16/h2-10H,11H2,1H3,(H,21,23)/b18-9+,19-10-

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)=119.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -5.37945  SlogP: 3.3521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134943  Sterimol/B1: 2.71584  Sterimol/B2: 3.1635  Sterimol/B3: 3.40462
  Sterimol/B4: 5.7114  Sterimol/L: 20.9045 
 
 Surface and Volume Properties
  Accessible surface: 618.271  Positive charged surface: 381.672  Negative charged surface: 236.599  Volume: 334.625
  Hydrophobic surface: 429.373  Hydrophilic surface: 188.898
 
 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:  
   
Parent related molecule:


MMs01696614
ENAMINE-ZINC06786498