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


FDA-ZINC00056721

 MMsINC code: MMs01725058
Type: Ionized
Formula: C9H9N2O3S2-
SMILES:   s1c2cc(OCC)ccc2nc1S(=O)([O-])=[NH]
InChI:   InChI=1/C9H9N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H-,10,12,13)/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)=50.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.314 g/mol  logS: -3.30032  SlogP: 1.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197337  Sterimol/B1: 2.97899  Sterimol/B2: 3.10752  Sterimol/B3: 3.4767
  Sterimol/B4: 4.55294  Sterimol/L: 15.1862 
 
 Surface and Volume Properties
  Accessible surface: 443.578  Positive charged surface: 211.075  Negative charged surface: 232.502  Volume: 206.25
  Hydrophobic surface: 277.661  Hydrophilic surface: 165.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01725057
FDA-ZINC00056721