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


PUBCHEM-ZINC01150775

 MMsINC code: MMs02779836
Type: Neutral
Formula: C26H22ClN3O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccc(cc2)Cc2ccncc2)ccc1
InChI:   InChI=1/C26H22ClN3O3S/c27-22-5-4-6-24(18-22)30(34(32,33)25-7-2-1-3-8-25)19-26(31)29-23-11-9-20(10-12-23)17-21-13-15-28-16-14-21/h1-16,18H,17,19H2,(H,29,31)

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)=118.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.999 g/mol  logS: -6.71126  SlogP: 5.15977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509753  Sterimol/B1: 3.27726  Sterimol/B2: 3.48356  Sterimol/B3: 4.59267
  Sterimol/B4: 9.26218  Sterimol/L: 20.0825 
 
 Surface and Volume Properties
  Accessible surface: 766.236  Positive charged surface: 420.833  Negative charged surface: 345.403  Volume: 446.875
  Hydrophobic surface: 672.423  Hydrophilic surface: 93.813
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.