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


IBS-ZINC02370696

 MMsINC code: MMs01845777
Type: Neutral
Formula: C17H13ClN4O3S3
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13ClN4O3S3/c18-14-4-2-1-3-13(14)15(23)21-16(26)20-11-5-7-12(8-6-11)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)

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)=128.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.967 g/mol  logS: -6.68586  SlogP: 3.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022053  Sterimol/B1: 2.94837  Sterimol/B2: 3.26332  Sterimol/B3: 3.84343
  Sterimol/B4: 6.90601  Sterimol/L: 19.4154 
 
 Surface and Volume Properties
  Accessible surface: 642.521  Positive charged surface: 300.095  Negative charged surface: 342.426  Volume: 356.125
  Hydrophobic surface: 432.274  Hydrophilic surface: 210.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.