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


CHEMDIV-ZINC00245034

 MMsINC code: MMs00845635
Type: Neutral
Formula: C9H10O4S
SMILES:   S(=O)(=O)(CCC(O)=O)c1ccccc1
InChI:   InChI=1/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(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)=14.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.40333  SlogP: 0.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102589  Sterimol/B1: 2.94327  Sterimol/B2: 3.61742  Sterimol/B3: 3.61897
  Sterimol/B4: 4.45646  Sterimol/L: 13.3205 
 
 Surface and Volume Properties
  Accessible surface: 397.862  Positive charged surface: 199.773  Negative charged surface: 198.089  Volume: 182.125
  Hydrophobic surface: 242.909  Hydrophilic surface: 154.953
 
 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


MMs00845636
CHEMDIV-ZINC00245034