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


IFLAB-ZINC02457064

 MMsINC code: MMs01990199
Type: Ionized
Formula: C8H13N2O6S-
SMILES:   S(=O)(=O)([O-])CC[NH+]1CCN(CC1)C(=O)C(=O)[O-]
InChI:   InChI=1/C8H14N2O6S/c11-7(8(12)13)10-3-1-9(2-4-10)5-6-17(14,15)16/h1-6H2,(H,12,13)(H,14,15,16)/p-1

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)=59.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.266 g/mol  logS: -0.02782  SlogP: -4.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821024  Sterimol/B1: 2.37143  Sterimol/B2: 3.25385  Sterimol/B3: 3.26637
  Sterimol/B4: 5.23166  Sterimol/L: 14.008 
 
 Surface and Volume Properties
  Accessible surface: 433.244  Positive charged surface: 225.66  Negative charged surface: 207.583  Volume: 210.25
  Hydrophobic surface: 168.032  Hydrophilic surface: 265.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01990198
IFLAB-ZINC02457064