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


OAKWOOD-ZINC04294284

 MMsINC code: MMs02551842
Type: Ionized
Formula: C7H8NO2S2-
SMILES:   s1c(C)c(nc1SCC(=O)[O-])C
InChI:   InChI=1/C7H9NO2S2/c1-4-5(2)12-7(8-4)11-3-6(9)10/h3H2,1-2H3,(H,9,10)/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)=18.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.278 g/mol  logS: -2.76072  SlogP: 0.60194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416636  Sterimol/B1: 2.25575  Sterimol/B2: 2.95226  Sterimol/B3: 2.9533
  Sterimol/B4: 6.04772  Sterimol/L: 12.2963 
 
 Surface and Volume Properties
  Accessible surface: 388.639  Positive charged surface: 179.366  Negative charged surface: 209.273  Volume: 172.5
  Hydrophobic surface: 247.905  Hydrophilic surface: 140.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02551841
OAKWOOD-ZINC04294284