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


CHEMBRIDGE-ZINC04845949

MMsINC code: MMs00802379

Type: Neutral
Formula: C12H16ClN2S+
SMILES:   Clc1ccc(cc1)C(=S)N1CC[NH+](CC1)C
InChI:   InChI=1/C12H15ClN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3/p+1

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)=76.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.793 g/mol  logS: -3.65355  SlogP: 0.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127069  Sterimol/B1: 2.42069  Sterimol/B2: 3.49307  Sterimol/B3: 3.97242
  Sterimol/B4: 6.27111  Sterimol/L: 14.3809 
 
 Surface and Volume Properties
  Accessible surface: 472.736  Positive charged surface: 291.206  Negative charged surface: 181.53  Volume: 245.75
  Hydrophobic surface: 365.393  Hydrophilic surface: 107.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs00802380
CHEMBRIDGE-ZINC04845949