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


NCID-ZINC04792025

 MMsINC code: MMs02406380
Type: Ionized
Formula: C14H6O10S2-2
SMILES:   S(=O)(=O)([O-])c1ccc2c(c1O)C(=O)c1c(c(O)c(S(=O)(=O)[O-])cc1)
C2=O
InChI:   InChI=1/C14H8O10S2/c15-11-5-1-3-7(25(19,20)21)13(17)9(5)12(16)6-2-4-8(26(22,23)24)14(18)10(6)11/h1-4,17-18H,(H,19,20,21)(H,22,23,24)/p-2

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)=52.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.324 g/mol  logS: -3.40428  SlogP: -0.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139572  Sterimol/B1: 2.54222  Sterimol/B2: 3.01986  Sterimol/B3: 3.07925
  Sterimol/B4: 6.39823  Sterimol/L: 15.6016 
 
 Surface and Volume Properties
  Accessible surface: 499.773  Positive charged surface: 159.626  Negative charged surface: 340.147  Volume: 271.375
  Hydrophobic surface: 172.268  Hydrophilic surface: 327.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 6  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:  
   
Parent related molecule:


MMs02406379
NCID-ZINC04792025