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


MAYBRIDGE-ZINC03046821

 MMsINC code: MMs02160027
Type: Neutral
Formula: C13H15Cl2N4S+
SMILES:   Clc1ccc(Cl)cc1NC(=S)NCCCn1cc[nH+]c1
InChI:   InChI=1/C13H14Cl2N4S/c14-10-2-3-11(15)12(8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)/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)=31.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.263 g/mol  logS: -4.58336  SlogP: 3.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286406  Sterimol/B1: 3.0184  Sterimol/B2: 3.8519  Sterimol/B3: 4.63684
  Sterimol/B4: 4.94471  Sterimol/L: 17.8651 
 
 Surface and Volume Properties
  Accessible surface: 579.179  Positive charged surface: 339.72  Negative charged surface: 239.46  Volume: 292.625
  Hydrophobic surface: 385.806  Hydrophilic surface: 193.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02160028
MAYBRIDGE-ZINC03046821