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


ASINEX-ZINC00139013

 MMsINC code: MMs00081405
Type: Neutral
Formula: C12H15NO4S
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)/t8-,11-/m1/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)=78.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.24343  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548833  Sterimol/B1: 1.969  Sterimol/B2: 3.60881  Sterimol/B3: 3.66829
  Sterimol/B4: 7.56136  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 487.325  Positive charged surface: 340.049  Negative charged surface: 147.276  Volume: 243
  Hydrophobic surface: 317.14  Hydrophilic surface: 170.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00081406
ASINEX-ZINC00139013