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


PUBCHEM-ZINC01967166

 MMsINC code: MMs02835227
Type: Neutral
Formula: C24H20ClNO4S
SMILES:   Clc1cc(ccc1)COc1ccc(cc1OC)\C=C(/S(=O)(=O)c1ccc(cc1)C)\C#N
InChI:   InChI=1/C24H20ClNO4S/c1-17-6-9-21(10-7-17)31(27,28)22(15-26)13-18-8-11-23(24(14-18)29-2)30-16-19-4-3-5-20(25)12-19/h3-14H,16H2,1-2H3/b22-13+

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)=119.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.946 g/mol  logS: -7.31908  SlogP: 5.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713646  Sterimol/B1: 2.5197  Sterimol/B2: 2.57369  Sterimol/B3: 6.08359
  Sterimol/B4: 7.4695  Sterimol/L: 21.8728 
 
 Surface and Volume Properties
  Accessible surface: 731.711  Positive charged surface: 369.849  Negative charged surface: 361.862  Volume: 409.875
  Hydrophobic surface: 618.192  Hydrophilic surface: 113.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.