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


CHEMDIV-ZINC00216018

 MMsINC code: MMs00841857
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C10H13NO5S/c1-2-16-8-3-5-9(6-4-8)17(14,15)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)

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)=20.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.59629  SlogP: 0.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758853  Sterimol/B1: 2.84136  Sterimol/B2: 3.55205  Sterimol/B3: 4.37183
  Sterimol/B4: 5.70126  Sterimol/L: 14.3856 
 
 Surface and Volume Properties
  Accessible surface: 466.335  Positive charged surface: 267.057  Negative charged surface: 199.278  Volume: 220.125
  Hydrophobic surface: 247.325  Hydrophilic surface: 219.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00841858
CHEMDIV-ZINC00216018