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


PUBCHEM-ZINC04530843

 MMsINC code: MMs03129670
Type: Neutral
Formula: C16H24N2O7S
SMILES:   S(OC1C(OC)C(NC(=O)c2ccccc2)C(OC1CN)OC)(=O)(=O)C
InChI:   InChI=1/C16H24N2O7S/c1-22-14-12(18-15(19)10-7-5-4-6-8-10)16(23-2)24-11(9-17)13(14)25-26(3,20)21/h4-8,11-14,16H,9,17H2,1-3H3,(H,18,19)/t11-,12+,13+,14-,16-/m1/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)=99.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.441 g/mol  logS: -2.04559  SlogP: -0.5252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393582  Sterimol/B1: 2.11692  Sterimol/B2: 3.47302  Sterimol/B3: 7.64352
  Sterimol/B4: 8.47286  Sterimol/L: 14.0696 
 
 Surface and Volume Properties
  Accessible surface: 589.243  Positive charged surface: 419.491  Negative charged surface: 169.752  Volume: 340
  Hydrophobic surface: 447.792  Hydrophilic surface: 141.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.