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


NCID-ZINC06019870

 MMsINC code: MMs02518182
Type: Neutral
Formula: C20H26ClN4O6S3+
SMILES:   Clc1cc(S)c(S(=O)(=O)N/C(/[N+](CC)(CC)CC)=N/S(=O)(=O)c2ccc([N
+](=O)[O-])cc2)cc1C
InChI:   InChI=1/C20H25ClN4O6S3/c1-5-25(6-2,7-3)20(22-33(28,29)16-10-8-15(9-11-16)24(26)27)23-34(30,31)19-12-14(4)17(21)13-18(19)32/h8-13H,5-7H2,1-4H3,(H-,22,23,32)/p+1

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)=1692.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.101 g/mol  logS: -7.24123  SlogP: 3.74502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213433  Sterimol/B1: 2.34514  Sterimol/B2: 2.46043  Sterimol/B3: 7.18058
  Sterimol/B4: 9.30092  Sterimol/L: 16.7833 
 
 Surface and Volume Properties
  Accessible surface: 666.14  Positive charged surface: 320.145  Negative charged surface: 345.995  Volume: 425.125
  Hydrophobic surface: 450.126  Hydrophilic surface: 216.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.