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


ASINEX-ZINC00186553

 MMsINC code: MMs00087668
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C12H15NO5S/c1-18-9-4-6-10(7-5-9)19(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/p-1/t11-/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)=52.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.15749  SlogP: -0.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156228  Sterimol/B1: 3.10107  Sterimol/B2: 3.72484  Sterimol/B3: 5.12791
  Sterimol/B4: 5.54217  Sterimol/L: 13.8075 
 
 Surface and Volume Properties
  Accessible surface: 463.816  Positive charged surface: 272.969  Negative charged surface: 190.847  Volume: 245
  Hydrophobic surface: 321.287  Hydrophilic surface: 142.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00087667
ASINEX-ZINC00186553