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


PUBCHEM-ZINC02165003

 MMsINC code: MMs02878550
Type: Neutral
Formula: C9H10O5S
SMILES:   S(O)(=O)(=O)c1ccccc1C(OCC)=O
InChI:   InChI=1/C9H10O5S/c1-2-14-9(10)7-5-3-4-6-8(7)15(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

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)=21.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.24 g/mol  logS: -2.14389  SlogP: 0.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445312  Sterimol/B1: 2.5524  Sterimol/B2: 3.63301  Sterimol/B3: 4.80356
  Sterimol/B4: 5.03148  Sterimol/L: 12.0426 
 
 Surface and Volume Properties
  Accessible surface: 414.834  Positive charged surface: 227.1  Negative charged surface: 187.734  Volume: 187.25
  Hydrophobic surface: 261.742  Hydrophilic surface: 153.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02878551
PUBCHEM-ZINC02165003