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


ENAMINE-ZINC06790764

 MMsINC code: MMs01699898
Type: Tautomer
Formula: C23H17NO4S
SMILES:   S\1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N/C/1=C\C(=O)c1occc1
InChI:   InChI=1/C23H17NO4S/c25-19(20-10-5-11-27-20)14-22-24-23(26)21(29-22)13-17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,26)/b21-13+,22-14-

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)=106.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.458 g/mol  logS: -6.94382  SlogP: 5.0532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313227  Sterimol/B1: 2.48259  Sterimol/B2: 3.4894  Sterimol/B3: 3.83887
  Sterimol/B4: 10.0101  Sterimol/L: 20.1052 
 
 Surface and Volume Properties
  Accessible surface: 687.128  Positive charged surface: 357.301  Negative charged surface: 329.827  Volume: 370.75
  Hydrophobic surface: 546.788  Hydrophilic surface: 140.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01699897
ENAMINE-ZINC06790764