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


PUBCHEM-ZINC06791992

 MMsINC code: MMs03860408
Type: Ionized
Formula: C17H21Cl2N4O2S+
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CCC[NH+](C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20Cl2N4O2S/c1-22(2)7-3-8-23(11-15(24)21-17-20-6-9-26-17)16(25)12-4-5-13(18)14(19)10-12/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,20,21,24)/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)=53.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.353 g/mol  logS: -4.43667  SlogP: 2.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727982  Sterimol/B1: 3.47183  Sterimol/B2: 3.83397  Sterimol/B3: 7.0903
  Sterimol/B4: 7.25999  Sterimol/L: 15.4051 
 
 Surface and Volume Properties
  Accessible surface: 680.409  Positive charged surface: 400.972  Negative charged surface: 279.437  Volume: 372
  Hydrophobic surface: 529.065  Hydrophilic surface: 151.344
 
 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:


MMs03860407
PUBCHEM-ZINC06791992