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


OAKWOOD-ZINC04294284

 MMsINC code: MMs02551841
Type: Neutral
Formula: C7H9NO2S2
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)

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)=15.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.286 g/mol  logS: -2.50027  SlogP: 1.93664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218814  Sterimol/B1: 2.17234  Sterimol/B2: 2.51217  Sterimol/B3: 2.51303
  Sterimol/B4: 6.06296  Sterimol/L: 13.0011 
 
 Surface and Volume Properties
  Accessible surface: 394.895  Positive charged surface: 211.332  Negative charged surface: 183.563  Volume: 175.875
  Hydrophobic surface: 245.712  Hydrophilic surface: 149.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02551842
OAKWOOD-ZINC04294284