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


PUBCHEM-ZINC02047853

 MMsINC code: MMs02865593
Type: Ionized
Formula: C13H13N2O6S3-
SMILES:   s1c2S(=O)(=O)N(CC(O)c2cc1S(=O)([O-])=[NH])c1ccc(OC)cc1
InChI:   InChI=1/C13H13N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H-,14,17,18)/q-1/t11-/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)=65.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.453 g/mol  logS: -3.61981  SlogP: 1.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670962  Sterimol/B1: 3.28349  Sterimol/B2: 3.48271  Sterimol/B3: 4.27215
  Sterimol/B4: 5.08574  Sterimol/L: 18.0254 
 
 Surface and Volume Properties
  Accessible surface: 563.81  Positive charged surface: 271.452  Negative charged surface: 292.358  Volume: 299.125
  Hydrophobic surface: 344.739  Hydrophilic surface: 219.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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:  
   
Parent related molecule:


MMs02865592
PUBCHEM-ZINC02047853