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


OTAVA-ZINC04537934

 MMsINC code: MMs02584579
Type: Neutral
Formula: C16H13ClN2O3S3
SMILES:   Clc1ccc(S(=O)(=O)\N=C/2\S\C(=C\c3sccc3)\C(=O)N\2CC)cc1
InChI:   InChI=1/C16H13ClN2O3S3/c1-2-19-15(20)14(10-12-4-3-9-23-12)24-16(19)18-25(21,22)13-7-5-11(17)6-8-13/h3-10H,2H2,1H3/b14-10-,18-16+

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)=166.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.942 g/mol  logS: -5.99456  SlogP: 4.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050386  Sterimol/B1: 2.12156  Sterimol/B2: 2.88708  Sterimol/B3: 4.50809
  Sterimol/B4: 8.34961  Sterimol/L: 18.7332 
 
 Surface and Volume Properties
  Accessible surface: 594.464  Positive charged surface: 239.979  Negative charged surface: 354.485  Volume: 328.25
  Hydrophobic surface: 469.374  Hydrophilic surface: 125.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.