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


PUBCHEM-ZINC03699035

 MMsINC code: MMs03047835
Type: Ionized
Formula: C20H22Cl2N2S+2
SMILES:   Clc1c(cccc1Cl)C([NH+]1CCC[NH2+]CC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C20H20Cl2N2S/c21-16-7-3-6-15(19(16)22)20(24-11-4-9-23-10-12-24)18-13-14-5-1-2-8-17(14)25-18/h1-3,5-8,13,20,23H,4,9-12H2/p+2/t20-/m1/s1

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)=94.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.382 g/mol  logS: -6.21493  SlogP: 3.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170713  Sterimol/B1: 4.36526  Sterimol/B2: 4.42063  Sterimol/B3: 4.66257
  Sterimol/B4: 8.98831  Sterimol/L: 14.5934 
 
 Surface and Volume Properties
  Accessible surface: 606  Positive charged surface: 353.217  Negative charged surface: 247.777  Volume: 366.375
  Hydrophobic surface: 546.018  Hydrophilic surface: 59.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03047834
PUBCHEM-ZINC03699035