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


CHEMBLOCK-ZINC04491626

 MMsINC code: MMs00553949
Type: Neutral
Formula: C24H20N2O2S
SMILES:   S\1\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)N/C/1=N/c1cc(ccc1)C
InChI:   InChI=1/C24H20N2O2S/c1-17-6-5-9-20(14-17)25-24-26-23(27)22(29-24)15-18-10-12-21(13-11-18)28-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,25,26,27)/b22-15+

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)=98.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -7.30149  SlogP: 5.73202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251291  Sterimol/B1: 2.98171  Sterimol/B2: 3.09387  Sterimol/B3: 4.09966
  Sterimol/B4: 5.09624  Sterimol/L: 23.8721 
 
 Surface and Volume Properties
  Accessible surface: 703.215  Positive charged surface: 398.432  Negative charged surface: 304.783  Volume: 385.75
  Hydrophobic surface: 585.092  Hydrophilic surface: 118.123
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.