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


PUBCHEM-ZINC05810389

 MMsINC code: MMs03394432
Type: Ionized
Formula: C18H17Cl2N4OS+
SMILES:   Clc1c(NC(=O)CSc2nc3CC[NH+](Cc3cc2C#N)C)cccc1Cl
InChI:   InChI=1/C18H16Cl2N4OS/c1-24-6-5-14-12(9-24)7-11(8-21)18(23-14)26-10-16(25)22-15-4-2-3-13(19)17(15)20/h2-4,7H,5-6,9-10H2,1H3,(H,22,25)/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)=61.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.333 g/mol  logS: -5.45919  SlogP: 2.82805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552862  Sterimol/B1: 3.29859  Sterimol/B2: 4.67487  Sterimol/B3: 4.69423
  Sterimol/B4: 7.61338  Sterimol/L: 19.2462 
 
 Surface and Volume Properties
  Accessible surface: 653.266  Positive charged surface: 359.026  Negative charged surface: 294.24  Volume: 356
  Hydrophobic surface: 467.34  Hydrophilic surface: 185.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03394431
PUBCHEM-ZINC05810389