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


CHEMBRIDGE-ZINC01178296

 MMsINC code: MMs00681192
Type: Neutral
Formula: C22H18N4O4S
SMILES:   S=C1NC(=O)C(=Cc2cn(nc2-c2cc(OC)c(OC)cc2)-c2ccccc2)C(=O)N1
InChI:   InChI=1/C22H18N4O4S/c1-29-17-9-8-13(11-18(17)30-2)19-14(10-16-20(27)23-22(31)24-21(16)28)12-26(25-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,23,24,27,28,31)

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)=93.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -6.71423  SlogP: 2.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489079  Sterimol/B1: 2.46292  Sterimol/B2: 4.5004  Sterimol/B3: 7.36333
  Sterimol/B4: 8.17191  Sterimol/L: 16.8357 
 
 Surface and Volume Properties
  Accessible surface: 696.474  Positive charged surface: 409.975  Negative charged surface: 286.499  Volume: 386
  Hydrophobic surface: 453.135  Hydrophilic surface: 243.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.