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


ASINEX-ZINC00246250

 MMsINC code: MMs00098527
Type: Neutral
Formula: C11H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(O)=O
InChI:   InChI=1/C11H14ClNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)

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)=28.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.755 g/mol  logS: -2.65655  SlogP: 2.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119331  Sterimol/B1: 2.39813  Sterimol/B2: 2.56113  Sterimol/B3: 5.28068
  Sterimol/B4: 6.87044  Sterimol/L: 13.0419 
 
 Surface and Volume Properties
  Accessible surface: 463.754  Positive charged surface: 244.328  Negative charged surface: 219.427  Volume: 245
  Hydrophobic surface: 283.859  Hydrophilic surface: 179.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00098528
ASINEX-ZINC00246250