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


ASINEX-ZINC00051263

 MMsINC code: MMs00065161
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO4S/c1-8-2-4-9(5-3-8)16(14,15)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)

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)=-3.02401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.57454  SlogP: 0.74802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972468  Sterimol/B1: 2.51439  Sterimol/B2: 2.77443  Sterimol/B3: 4.3528
  Sterimol/B4: 6.58626  Sterimol/L: 13.8114 
 
 Surface and Volume Properties
  Accessible surface: 449.964  Positive charged surface: 246.545  Negative charged surface: 203.418  Volume: 210.125
  Hydrophobic surface: 267.743  Hydrophilic surface: 182.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00065162
ASINEX-ZINC00051263