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


PUBCHEM-ZINC01915737

 MMsINC code: MMs02829718
Type: Ionized
Formula: C9H9N2O4S2-
SMILES:   s1c2cc(OCCO)ccc2nc1S(=O)([O-])=[NH]
InChI:   InChI=1/C9H9N2O4S2/c10-17(13,14)9-11-7-2-1-6(15-4-3-12)5-8(7)16-9/h1-2,5,12H,3-4H2,(H-,10,13,14)/q-1

Download   format file 
Drug Similarity  |  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)=58.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -2.77057  SlogP: 0.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248077  Sterimol/B1: 2.86937  Sterimol/B2: 3.01578  Sterimol/B3: 3.07962
  Sterimol/B4: 5.20192  Sterimol/L: 15.2104 
 
 Surface and Volume Properties
  Accessible surface: 454.333  Positive charged surface: 225.258  Negative charged surface: 229.075  Volume: 211.875
  Hydrophobic surface: 268.159  Hydrophilic surface: 186.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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:


MMs02829717
PUBCHEM-ZINC01915737