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


PUBCHEM-ZINC06054383

 MMsINC code: MMs03516056
Type: Neutral
Formula: C23H18ClN4OS2+
SMILES:   Clc1ccc2[n+](cc([nH]2)CSC2=Nc3scc(c3C(=O)N2CC=C)-c2ccccc2)c1
InChI:   InChI=1/C23H17ClN4OS2/c1-2-10-28-22(29)20-18(15-6-4-3-5-7-15)14-30-21(20)26-23(28)31-13-17-12-27-11-16(24)8-9-19(27)25-17/h2-9,11-12,14H,1,10,13H2/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)=79.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.009 g/mol  logS: -8.87405  SlogP: 5.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385889  Sterimol/B1: 2.21276  Sterimol/B2: 3.511  Sterimol/B3: 3.97233
  Sterimol/B4: 9.22519  Sterimol/L: 21.9044 
 
 Surface and Volume Properties
  Accessible surface: 726.013  Positive charged surface: 397.516  Negative charged surface: 328.496  Volume: 411.625
  Hydrophobic surface: 561.221  Hydrophilic surface: 164.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.