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


IFLAB-ZINC02685416

 MMsINC code: MMs01993200
Type: Neutral
Formula: C20H14ClNO3S3
SMILES:   Clc1ccc(Sc2cc(NS(=O)(=O)c3sccc3)c3c(cccc3)c2O)cc1
InChI:   InChI=1/C20H14ClNO3S3/c21-13-7-9-14(10-8-13)27-18-12-17(15-4-1-2-5-16(15)20(18)23)22-28(24,25)19-6-3-11-26-19/h1-12,22-23H

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)=97.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.987 g/mol  logS: -8.10721  SlogP: 6.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158005  Sterimol/B1: 2.8631  Sterimol/B2: 4.30251  Sterimol/B3: 4.89641
  Sterimol/B4: 8.4196  Sterimol/L: 17.0924 
 
 Surface and Volume Properties
  Accessible surface: 637.766  Positive charged surface: 256.512  Negative charged surface: 375.328  Volume: 369.25
  Hydrophobic surface: 499.068  Hydrophilic surface: 138.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.