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


PUBCHEM-ZINC06117864

 MMsINC code: MMs03546910
Type: Neutral
Formula: C14H10O5S
SMILES:   S(O)(=O)(=O)c1cc2c(c3c(cccc3)c(O)c2O)cc1
InChI:   InChI=1/C14H10O5S/c15-13-11-4-2-1-3-9(11)10-6-5-8(20(17,18)19)7-12(10)14(13)16/h1-7,15-16H,(H,17,18,19)

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)=71.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.295 g/mol  logS: -4.46681  SlogP: 2.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201633  Sterimol/B1: 2.44569  Sterimol/B2: 2.76105  Sterimol/B3: 2.82614
  Sterimol/B4: 6.87491  Sterimol/L: 14.0895 
 
 Surface and Volume Properties
  Accessible surface: 459.877  Positive charged surface: 203.921  Negative charged surface: 233.813  Volume: 238
  Hydrophobic surface: 256.011  Hydrophilic surface: 203.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03546911
PUBCHEM-ZINC06117864