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


ASINEX-ZINC03191873

 MMsINC code: MMs00287923
Type: Neutral
Formula: C12H14N2O7S
SMILES:   S(=O)(=O)(N(CC(O)=O)CC(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H14N2O7S/c1-8(15)13-9-2-4-10(5-3-9)22(20,21)14(6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)(H,18,19)

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)=53.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.317 g/mol  logS: -1.49957  SlogP: -0.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767735  Sterimol/B1: 2.83134  Sterimol/B2: 3.93462  Sterimol/B3: 4.67199
  Sterimol/B4: 5.36459  Sterimol/L: 16.0196 
 
 Surface and Volume Properties
  Accessible surface: 513.298  Positive charged surface: 292.673  Negative charged surface: 220.625  Volume: 268.625
  Hydrophobic surface: 235.88  Hydrophilic surface: 277.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00287924
ASINEX-ZINC03191873