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


ENAMINE-ZINC03222649

 MMsINC code: MMs01314334
Type: Neutral
Formula: C26H22N4O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)N\N=C(/c1ccccc1)\c1nc
ccc1
InChI:   InChI=1/C26H22N4O4S/c1-34-22-15-13-21(14-16-22)30-35(32,33)23-11-7-10-20(18-23)26(31)29-28-25(19-8-3-2-4-9-19)24-12-5-6-17-27-24/h2-18,30H,1H3,(H,29,31)/b28-25+

Download   format file 
Drug Similarity  |  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)=147.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.552 g/mol  logS: -6.21185  SlogP: 4.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580128  Sterimol/B1: 3.7474  Sterimol/B2: 3.93746  Sterimol/B3: 5.11701
  Sterimol/B4: 8.38996  Sterimol/L: 20.971 
 
 Surface and Volume Properties
  Accessible surface: 773.338  Positive charged surface: 448.226  Negative charged surface: 325.112  Volume: 442.75
  Hydrophobic surface: 621.532  Hydrophilic surface: 151.806
 
 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.