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


ASINEX-ZINC00139018

 MMsINC code: MMs00081410
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S1CC(NC1c1cc(OC)c(OC)cc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-5,8,11,13H,6H2,1-2H3,(H,14,15)/p-1/t8-,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)=71.5698 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: 0.0618177  Sterimol/B1: 2.03682  Sterimol/B2: 3.4103  Sterimol/B3: 4.13321
  Sterimol/B4: 7.32926  Sterimol/L: 14.3206 
 
 Surface and Volume Properties
  Accessible surface: 481.475  Positive charged surface: 314.926  Negative charged surface: 166.549  Volume: 241.375
  Hydrophobic surface: 328.641  Hydrophilic surface: 152.834
 
 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:


MMs00081409
ASINEX-ZINC00139018