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


CHEMDIV-ZINC03913574

 MMsINC code: MMs00921435
Type: Neutral
Formula: C12H10O5S
SMILES:   S(=O)(=O)(Cc1oc(cc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)

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)=44.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.273 g/mol  logS: -3.16736  SlogP: 2.2181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296763  Sterimol/B1: 2.51592  Sterimol/B2: 3.58357  Sterimol/B3: 3.69055
  Sterimol/B4: 4.47054  Sterimol/L: 15.3727 
 
 Surface and Volume Properties
  Accessible surface: 465.909  Positive charged surface: 226.317  Negative charged surface: 239.592  Volume: 224.25
  Hydrophobic surface: 300.67  Hydrophilic surface: 165.239
 
 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


MMs00921436
CHEMDIV-ZINC03913574