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


PUBCHEM-ZINC06068766

 MMsINC code: MMs03521659
Type: Neutral
Formula: C8H9NO6S
SMILES:   S(Oc1c(C=O)c(cnc1C)CO)(O)(=O)=O
InChI:   InChI=1/C8H9NO6S/c1-5-8(15-16(12,13)14)7(4-11)6(3-10)2-9-5/h2,4,10H,3H2,1H3,(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)=45.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.227 g/mol  logS: -0.40011  SlogP: -0.42288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859144  Sterimol/B1: 2.28996  Sterimol/B2: 2.61203  Sterimol/B3: 3.42123
  Sterimol/B4: 6.49265  Sterimol/L: 11.7591 
 
 Surface and Volume Properties
  Accessible surface: 388.747  Positive charged surface: 241.928  Negative charged surface: 146.819  Volume: 186.375
  Hydrophobic surface: 170.525  Hydrophilic surface: 218.222
 
 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


MMs03521660
PUBCHEM-ZINC06068766