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


KEYORGANICS-ZINC00166189

 MMsINC code: MMs02092696
Type: Neutral
Formula: C11H14ClNO4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)/t10-/m0/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)=21.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.755 g/mol  logS: -2.68374  SlogP: 1.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202496  Sterimol/B1: 2.45077  Sterimol/B2: 2.48002  Sterimol/B3: 5.53781
  Sterimol/B4: 6.22516  Sterimol/L: 11.6582 
 
 Surface and Volume Properties
  Accessible surface: 448.491  Positive charged surface: 218.643  Negative charged surface: 229.848  Volume: 244.125
  Hydrophobic surface: 274.954  Hydrophilic surface: 173.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02092697
KEYORGANICS-ZINC00166189