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


CHEMBLOCK-ZINC04491484

 MMsINC code: MMs00553880
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S\1\C(=C/c2cc(OC)ccc2OC)\C(=O)N/C/1=N/c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O3S/c1-12-4-6-14(7-5-12)20-19-21-18(22)17(25-19)11-13-10-15(23-2)8-9-16(13)24-3/h4-11H,1-3H3,(H,20,21,22)/b17-11+

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)=92.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.58397  SlogP: 3.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025865  Sterimol/B1: 2.28519  Sterimol/B2: 4.10259  Sterimol/B3: 5.23015
  Sterimol/B4: 6.26863  Sterimol/L: 18.0506 
 
 Surface and Volume Properties
  Accessible surface: 611.725  Positive charged surface: 410.858  Negative charged surface: 200.867  Volume: 331.375
  Hydrophobic surface: 490.689  Hydrophilic surface: 121.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.