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


PUBCHEM-ZINC05621443

 MMsINC code: MMs03326783
Type: Ionized
Formula: C12H18Cl2NO3S-
SMILES:   ClC(SCCCl)CC(=O)NC1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C12H19Cl2NO3S/c13-5-6-19-10(14)7-11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9-,10-/m0/s1

Download   format file 
Drug Similarity  
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)=13.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.252 g/mol  logS: -3.01689  SlogP: 1.7582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033926  Sterimol/B1: 2.7037  Sterimol/B2: 2.73694  Sterimol/B3: 3.36204
  Sterimol/B4: 4.97263  Sterimol/L: 19.0168 
 
 Surface and Volume Properties
  Accessible surface: 562.378  Positive charged surface: 302.582  Negative charged surface: 259.796  Volume: 281.75
  Hydrophobic surface: 284.478  Hydrophilic surface: 277.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03326782
PUBCHEM-ZINC05621443