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


PUBCHEM-ZINC05677418

 MMsINC code: MMs03344647
Type: Neutral
Formula: C12H13ClN3O2S+
SMILES:   Clc1cc(ccc1)-c1[n+](CC)c(SCC(O)=O)n[nH]1
InChI:   InChI=1/C12H12ClN3O2S/c1-2-16-11(8-4-3-5-9(13)6-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)/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)=47.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.774 g/mol  logS: -5.21914  SlogP: 2.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057994  Sterimol/B1: 2.08851  Sterimol/B2: 2.55594  Sterimol/B3: 5.1961
  Sterimol/B4: 6.21987  Sterimol/L: 16.3016 
 
 Surface and Volume Properties
  Accessible surface: 503.794  Positive charged surface: 266.395  Negative charged surface: 237.399  Volume: 257.125
  Hydrophobic surface: 291.207  Hydrophilic surface: 212.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.