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


PUBCHEM-ZINC06068771

 MMsINC code: MMs03521666
Type: Neutral
Formula: C8H9NO6S
SMILES:   S(OCc1cnc(C)c(O)c1C=O)(O)(=O)=O
InChI:   InChI=1/C8H9NO6S/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H,12,13,14)

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)=23.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.227 g/mol  logS: -0.33296  SlogP: -0.07178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379751  Sterimol/B1: 2.51811  Sterimol/B2: 2.90359  Sterimol/B3: 2.94829
  Sterimol/B4: 6.20242  Sterimol/L: 12.576 
 
 Surface and Volume Properties
  Accessible surface: 413.148  Positive charged surface: 236.801  Negative charged surface: 176.346  Volume: 188.625
  Hydrophobic surface: 173.736  Hydrophilic surface: 239.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03521667
PUBCHEM-ZINC06068771