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


ENAMINE-ZINC03206243

 MMsINC code: MMs01306080
Type: Ionized
Formula: C12H10ClNO6S-2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C12H12ClNO6S/c13-9-4-3-7(6-8(9)11(15)16)21(19,20)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,15,16)(H,17,18)/p-2/t10-/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)=54.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.732 g/mol  logS: -3.07125  SlogP: -1.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156393  Sterimol/B1: 3.01729  Sterimol/B2: 4.0062  Sterimol/B3: 4.24684
  Sterimol/B4: 6.30159  Sterimol/L: 12.7228 
 
 Surface and Volume Properties
  Accessible surface: 471.398  Positive charged surface: 186.922  Negative charged surface: 284.476  Volume: 256.5
  Hydrophobic surface: 267.077  Hydrophilic surface: 204.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs01306079
ENAMINE-ZINC03206243