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


NCID-ZINC01617043

 MMsINC code: MMs02266322
Type: Ionized
Formula: C13H9O6S-
SMILES:   S(C(C(=O)[O-])C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C13H10O6S/c1-5(13(18)19)20-9-4-8(16)10-6(14)2-3-7(15)11(10)12(9)17/h2-5,14-15H,1H3,(H,18,19)/p-1/t5-/m0/s1

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)=47.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.275 g/mol  logS: -3.56639  SlogP: 0.2323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683963  Sterimol/B1: 2.37443  Sterimol/B2: 3.96776  Sterimol/B3: 4.83716
  Sterimol/B4: 5.50594  Sterimol/L: 13.8605 
 
 Surface and Volume Properties
  Accessible surface: 448.32  Positive charged surface: 201.981  Negative charged surface: 246.339  Volume: 234.375
  Hydrophobic surface: 192.652  Hydrophilic surface: 255.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02266321
NCID-ZINC01617043