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


PUBCHEM-ZINC06145674

 MMsINC code: MMs03562865
Type: Neutral
Formula: C12H17NO7S
SMILES:   S(=O)(=O)(NC(C(OC)=O)CO)c1cc(OC)ccc1OC
InChI:   InChI=1/C12H17NO7S/c1-18-8-4-5-10(19-2)11(6-8)21(16,17)13-9(7-14)12(15)20-3/h4-6,9,13-14H,7H2,1-3H3/t9-/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)=53.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.334 g/mol  logS: -1.52925  SlogP: -0.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144975  Sterimol/B1: 2.48803  Sterimol/B2: 3.3056  Sterimol/B3: 5.26273
  Sterimol/B4: 8.34421  Sterimol/L: 14.5141 
 
 Surface and Volume Properties
  Accessible surface: 519.001  Positive charged surface: 378.289  Negative charged surface: 140.712  Volume: 269.5
  Hydrophobic surface: 361.67  Hydrophilic surface: 157.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.