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


NCID-ZINC04530264

 MMsINC code: MMs02389895
Type: Ionized
Formula: C8H14NO6S-
SMILES:   S1CC(NC1C(O)C(O)C(O)CO)C(=O)[O-]
InChI:   InChI=1/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/p-1/t3-,4+,5+,6+,7+/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)=63.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.267 g/mol  logS: 0.17494  SlogP: -4.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055665  Sterimol/B1: 2.60196  Sterimol/B2: 2.68202  Sterimol/B3: 3.33351
  Sterimol/B4: 5.23575  Sterimol/L: 14.2837 
 
 Surface and Volume Properties
  Accessible surface: 417.043  Positive charged surface: 253.301  Negative charged surface: 163.741  Volume: 205.125
  Hydrophobic surface: 165.389  Hydrophilic surface: 251.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  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:  
   
Parent related molecule:


MMs02389894
NCID-ZINC04530264