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


ENAMINE-ZINC02654513

 MMsINC code: MMs01277806
Type: Neutral
Formula: C20H19ClN4O5S3
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc
1
InChI:   InChI=1/C20H19ClN4O5S3/c21-17-8-3-14(13-18(17)33(29,30)25-10-1-2-11-25)19(26)23-15-4-6-16(7-5-15)32(27,28)24-20-22-9-12-31-20/h3-9,12-13H,1-2,10-11H2,(H,22,24)(H,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)=71.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.046 g/mol  logS: -5.68831  SlogP: 3.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421743  Sterimol/B1: 3.77122  Sterimol/B2: 4.12263  Sterimol/B3: 4.79218
  Sterimol/B4: 6.19617  Sterimol/L: 21.1507 
 
 Surface and Volume Properties
  Accessible surface: 729.34  Positive charged surface: 382.44  Negative charged surface: 346.9  Volume: 420.625
  Hydrophobic surface: 520.811  Hydrophilic surface: 208.529
 
 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.