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


PUBCHEM-ZINC06583942

 MMsINC code: MMs03809067
Type: Neutral
Formula: C19H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/C=2COc3c(C=2)cccc3OC)\C#N)cc1
InChI:   InChI=1/C19H14ClNO4S/c1-24-18-4-2-3-14-9-13(12-25-19(14)18)10-17(11-21)26(22,23)16-7-5-15(20)6-8-16/h2-10H,12H2,1H3/b17-10-

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)=119.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.843 g/mol  logS: -5.74151  SlogP: 4.00578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568275  Sterimol/B1: 3.12437  Sterimol/B2: 3.76274  Sterimol/B3: 4.03518
  Sterimol/B4: 8.25754  Sterimol/L: 14.7955 
 
 Surface and Volume Properties
  Accessible surface: 586.983  Positive charged surface: 302.362  Negative charged surface: 284.621  Volume: 331.875
  Hydrophobic surface: 457.662  Hydrophilic surface: 129.321
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.