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


PUBCHEM-ZINC01551920

 MMsINC code: MMs02814266
Type: Ionized
Formula: C10H9N2O5S-
SMILES:   s1c2c(CC[NH2+]C2)c(C(=O)[O-])c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/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)=56.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -2.09102  SlogP: -3.31413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02862  Sterimol/B1: 2.66944  Sterimol/B2: 2.92831  Sterimol/B3: 3.75462
  Sterimol/B4: 5.31821  Sterimol/L: 13.705 
 
 Surface and Volume Properties
  Accessible surface: 423.896  Positive charged surface: 236.579  Negative charged surface: 187.317  Volume: 212.625
  Hydrophobic surface: 157.224  Hydrophilic surface: 266.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02814265
PUBCHEM-ZINC01551920