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


PUBCHEM-ZINC02046933

MMsINC code: MMs02865192

Type: Neutral
Formula: C7H15NO8S
SMILES:   S(OC(C(O)CNC(=O)C)C(O)CO)(O)(=O)=O
InChI:   InChI=1/C7H15NO8S/c1-4(10)8-2-5(11)7(6(12)3-9)16-17(13,14)15/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)(H,13,14,15)/t5-,6-,7-/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)=28.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.262 g/mol  logS: 0.56204  SlogP: -3.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786573  Sterimol/B1: 3.08255  Sterimol/B2: 3.23538  Sterimol/B3: 3.49372
  Sterimol/B4: 5.38303  Sterimol/L: 14.2332 
 
 Surface and Volume Properties
  Accessible surface: 450.35  Positive charged surface: 273.449  Negative charged surface: 176.901  Volume: 210.5
  Hydrophobic surface: 160.839  Hydrophilic surface: 289.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02865193
PUBCHEM-ZINC02046933