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


KEYORGANICS-ZINC04003069

 MMsINC code: MMs02115727
Type: Tautomer
Formula: C18H19Cl2N3S+2
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(Cl)cc3)c(n2C=1)C[NH+]1CCSCC1
InChI:   InChI=1/C18H17Cl2N3S/c19-14-3-1-13(2-4-14)18-16(12-22-7-9-24-10-8-22)23-11-15(20)5-6-17(23)21-18/h1-6,11H,7-10,12H2/p+2

Download   format file 
Drug Similarity  |  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)=97.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.343 g/mol  logS: -5.69233  SlogP: 3.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194129  Sterimol/B1: 2.44745  Sterimol/B2: 3.75251  Sterimol/B3: 5.84294
  Sterimol/B4: 7.63699  Sterimol/L: 14.4708 
 
 Surface and Volume Properties
  Accessible surface: 589.765  Positive charged surface: 330.41  Negative charged surface: 259.355  Volume: 343.25
  Hydrophobic surface: 485.634  Hydrophilic surface: 104.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:  
   
Parent related molecule:


MMs02115726
KEYORGANICS-ZINC04003069