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


PUBCHEM-ZINC06255574

 MMsINC code: MMs03641006
Type: Neutral
Formula: C8H15NO6S
SMILES:   S(O)(=O)C(C(NCCC(O)=O)C(O)=O)(C)C
InChI:   InChI=1/C8H15NO6S/c1-8(2,16(14)15)6(7(12)13)9-4-3-5(10)11/h6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t6-/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)=42.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.275 g/mol  logS: -0.05553  SlogP: -1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144259  Sterimol/B1: 2.22633  Sterimol/B2: 2.48625  Sterimol/B3: 4.79737
  Sterimol/B4: 6.39434  Sterimol/L: 12.9565 
 
 Surface and Volume Properties
  Accessible surface: 430.683  Positive charged surface: 270.866  Negative charged surface: 159.817  Volume: 209.25
  Hydrophobic surface: 146.737  Hydrophilic surface: 283.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03641007
PUBCHEM-ZINC06255574