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


IBS-ZINC02412400

 MMsINC code: MMs01855644
Type: Ionized
Formula: C19H12ClN2O3S-
SMILES:   Clc1ccc(cc1)/C(=C\c1oc(cc1)-c1ccc(S(=O)([O-])=[NH])cc1)/C#N
InChI:   InChI=1/C19H12ClN2O3S/c20-16-5-1-13(2-6-16)15(12-21)11-17-7-10-19(25-17)14-3-8-18(9-4-14)26(22,23)24/h1-11H,(H-,22,23,24)/q-1/b15-11-

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)=61.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -7.15116  SlogP: 4.63578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736221  Sterimol/B1: 3.02308  Sterimol/B2: 4.23977  Sterimol/B3: 5.7619
  Sterimol/B4: 6.40664  Sterimol/L: 16.5276 
 
 Surface and Volume Properties
  Accessible surface: 585.579  Positive charged surface: 231.24  Negative charged surface: 354.339  Volume: 335
  Hydrophobic surface: 406.516  Hydrophilic surface: 179.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:  
   
Parent related molecule:


MMs01855643
IBS-ZINC02412400