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


KEYORGANICS-ZINC03883176

 MMsINC code: MMs02113899
Type: Ionized
Formula: C11H11ClNO4S-
SMILES:   Clc1ccccc1S(=O)(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H12ClNO4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7H2,(H,14,15)/p-1/t9-/m1/s1

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)=38.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.731 g/mol  logS: -2.8414  SlogP: 0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192674  Sterimol/B1: 3.40291  Sterimol/B2: 3.66822  Sterimol/B3: 4.55228
  Sterimol/B4: 6.05846  Sterimol/L: 11.5466 
 
 Surface and Volume Properties
  Accessible surface: 423.297  Positive charged surface: 201.385  Negative charged surface: 221.912  Volume: 232
  Hydrophobic surface: 309.191  Hydrophilic surface: 114.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02113898
KEYORGANICS-ZINC03883176