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


PUBCHEM-ZINC03686398

 MMsINC code: MMs03041575
Type: Ionized
Formula: C17H23ClN2S+2
SMILES:   Clc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1sc(cc1)C
InChI:   InChI=1/C17H21ClN2S/c1-13-6-7-16(21-13)17(14-4-2-5-15(18)12-14)20-10-3-8-19-9-11-20/h2,4-7,12,17,19H,3,8-11H2,1H3/p+2/t17-/m0/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)=76.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.904 g/mol  logS: -3.94735  SlogP: 1.74682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249581  Sterimol/B1: 2.27778  Sterimol/B2: 3.82163  Sterimol/B3: 5.35279
  Sterimol/B4: 9.93301  Sterimol/L: 12.0766 
 
 Surface and Volume Properties
  Accessible surface: 562.243  Positive charged surface: 361.869  Negative charged surface: 200.373  Volume: 320.875
  Hydrophobic surface: 500.904  Hydrophilic surface: 61.339
 
 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:


MMs03041574
PUBCHEM-ZINC03686398