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


PUBCHEM-ZINC00402349

 MMsINC code: MMs02676194
Type: Neutral
Formula: C9H10O4S2
SMILES:   S(SCC(O)=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10O4S2/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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)=27.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -3.09913  SlogP: 1.50152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768932  Sterimol/B1: 2.62913  Sterimol/B2: 3.47859  Sterimol/B3: 3.53444
  Sterimol/B4: 5.81583  Sterimol/L: 12.5173 
 
 Surface and Volume Properties
  Accessible surface: 419.047  Positive charged surface: 200.004  Negative charged surface: 219.042  Volume: 202.25
  Hydrophobic surface: 241.015  Hydrophilic surface: 178.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02676195
PUBCHEM-ZINC00402349