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


CHEMDIV-ZINC00258731

 MMsINC code: MMs00847019
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NC(CC)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S/c1-3-10(11(13)14)12-18(15,16)9-6-4-8(17-2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/t10-/m0/s1

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)=25.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.79806  SlogP: 0.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142176  Sterimol/B1: 2.41515  Sterimol/B2: 4.32607  Sterimol/B3: 5.08914
  Sterimol/B4: 5.22903  Sterimol/L: 14.2001 
 
 Surface and Volume Properties
  Accessible surface: 467.631  Positive charged surface: 291.423  Negative charged surface: 176.208  Volume: 236.5
  Hydrophobic surface: 288.629  Hydrophilic surface: 179.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00847020
CHEMDIV-ZINC00258731