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


ENAMINE-ZINC03232819

 MMsINC code: MMs01320007
Type: Neutral
Formula: C23H17Cl2N3O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C23H17Cl2N3O4S/c1-14(21-12-15-6-2-5-9-20(15)32-21)26-27-23(29)16-10-11-18(25)22(13-16)33(30,31)28-19-8-4-3-7-17(19)24/h2-13,26,28H,1H2,(H,27,29)

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)=113.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.378 g/mol  logS: -8.28665  SlogP: 5.4457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440326  Sterimol/B1: 2.3997  Sterimol/B2: 3.20783  Sterimol/B3: 5.64478
  Sterimol/B4: 7.60829  Sterimol/L: 22.0813 
 
 Surface and Volume Properties
  Accessible surface: 739.742  Positive charged surface: 297.503  Negative charged surface: 436.85  Volume: 419.125
  Hydrophobic surface: 568.872  Hydrophilic surface: 170.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.