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


PUBCHEM-ZINC05604176

 MMsINC code: MMs03321834
Type: Neutral
Formula: C9H12O3S2
SMILES:   S(CCCS(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C9H12O3S2/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)

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)=16.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.324 g/mol  logS: -2.6286  SlogP: 1.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226288  Sterimol/B1: 3.04596  Sterimol/B2: 3.04816  Sterimol/B3: 3.28735
  Sterimol/B4: 4.6118  Sterimol/L: 14.8853 
 
 Surface and Volume Properties
  Accessible surface: 434.461  Positive charged surface: 214.47  Negative charged surface: 219.992  Volume: 200.875
  Hydrophobic surface: 276.243  Hydrophilic surface: 158.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03321835
PUBCHEM-ZINC05604176