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


PUBCHEM-ZINC04228203

 MMsINC code: MMs03104071
Type: Ionized
Formula: C13H11O3S-
SMILES:   S(C)c1cc2c(cc(OCC(=O)[O-])cc2)cc1
InChI:   InChI=1/C13H12O3S/c1-17-12-5-3-9-6-11(16-8-13(14)15)4-2-10(9)7-12/h2-7H,8H2,1H3,(H,14,15)/p-1

Download   format file 
Drug Similarity  |  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)=60.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -4.59083  SlogP: 1.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298794  Sterimol/B1: 2.62295  Sterimol/B2: 3.60905  Sterimol/B3: 4.15719
  Sterimol/B4: 4.16861  Sterimol/L: 16.0408 
 
 Surface and Volume Properties
  Accessible surface: 468.753  Positive charged surface: 218.137  Negative charged surface: 240.305  Volume: 227.75
  Hydrophobic surface: 321.019  Hydrophilic surface: 147.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03104070
PUBCHEM-ZINC04228203