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


ASINEX-ZINC00146775

 MMsINC code: MMs00082471
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S1CC(NC1c1cc(OC)ccc1OC)C(=O)[O-]
InChI:   InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/p-1/t9-,11+/m0/s1

Download   format file 
Drug Similarity  |  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)=67.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.50388  SlogP: 0.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083158  Sterimol/B1: 2.57245  Sterimol/B2: 3.43021  Sterimol/B3: 4.09539
  Sterimol/B4: 9.46819  Sterimol/L: 12.2514 
 
 Surface and Volume Properties
  Accessible surface: 470.087  Positive charged surface: 307.032  Negative charged surface: 163.056  Volume: 240.375
  Hydrophobic surface: 320.403  Hydrophilic surface: 149.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00082470
ASINEX-ZINC00146775