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


PUBCHEM-ZINC03870875

 MMsINC code: MMs03079994
Type: Ionized
Formula: C11H11N2O5S4-
SMILES:   s1cccc1CN1S(=O)(=O)c2sc(S(=O)([O-])=[NH])cc2C(O)C1
InChI:   InChI=1/C11H11N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H-,12,15,16)/q-1/t9-/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)=31.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.482 g/mol  logS: -3.32014  SlogP: 1.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911496  Sterimol/B1: 3.69418  Sterimol/B2: 4.27971  Sterimol/B3: 4.32078
  Sterimol/B4: 4.82199  Sterimol/L: 15.7205 
 
 Surface and Volume Properties
  Accessible surface: 522.272  Positive charged surface: 183.969  Negative charged surface: 338.303  Volume: 282.125
  Hydrophobic surface: 300.148  Hydrophilic surface: 222.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03079993
PUBCHEM-ZINC03870875