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


MAYBRIDGE-ZINC04336020

MMsINC code: MMs02168365

Type: Ionized
Formula: C16H13O4S-
SMILES:   S(Cc1ccccc1C(OC)=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H14O4S/c1-20-16(19)12-7-3-2-6-11(12)10-21-14-9-5-4-8-13(14)15(17)18/h2-9H,10H2,1H3,(H,17,18)/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)=66.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.78576  SlogP: 2.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316515  Sterimol/B1: 2.10901  Sterimol/B2: 2.92027  Sterimol/B3: 3.38312
  Sterimol/B4: 8.53822  Sterimol/L: 14.4052 
 
 Surface and Volume Properties
  Accessible surface: 501.556  Positive charged surface: 260.682  Negative charged surface: 240.874  Volume: 278.25
  Hydrophobic surface: 379.982  Hydrophilic surface: 121.574
 
 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:


MMs02168364
MAYBRIDGE-ZINC04336020