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


ENAMINE-ZINC02654542

 MMsINC code: MMs01277822
Type: Neutral
Formula: C18H17ClN4O5S3
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)C)cc1
InChI:   InChI=1/C18H17ClN4O5S3/c1-23(31(27,28)16-6-2-13(19)3-7-16)12-17(24)21-14-4-8-15(9-5-14)30(25,26)22-18-20-10-11-29-18/h2-11H,12H2,1H3,(H,20,22)(H,21,24)

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)=67.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.008 g/mol  logS: -5.16237  SlogP: 2.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455728  Sterimol/B1: 2.61859  Sterimol/B2: 2.65622  Sterimol/B3: 4.82373
  Sterimol/B4: 7.09625  Sterimol/L: 20.8017 
 
 Surface and Volume Properties
  Accessible surface: 711.945  Positive charged surface: 353.56  Negative charged surface: 358.385  Volume: 395.25
  Hydrophobic surface: 507.119  Hydrophilic surface: 204.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.