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


ASINEX-ZINC00063280

 MMsINC code: MMs00067532
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/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)=52.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.32058  SlogP: 1.23272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128835  Sterimol/B1: 2.42631  Sterimol/B2: 4.26075  Sterimol/B3: 4.82173
  Sterimol/B4: 5.36695  Sterimol/L: 12.9776 
 
 Surface and Volume Properties
  Accessible surface: 453.885  Positive charged surface: 282.302  Negative charged surface: 171.583  Volume: 236.125
  Hydrophobic surface: 335.462  Hydrophilic surface: 118.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00067533
ASINEX-ZINC00063280