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


NCID-ZINC01857532

 MMsINC code: MMs02372559
Type: Neutral
Formula: C16H12O4S
SMILES:   S1(=O)(=O)c2c(cccc2)C(OC(=O)C)=C1c1ccccc1
InChI:   InChI=1/C16H12O4S/c1-11(17)20-15-13-9-5-6-10-14(13)21(18,19)16(15)12-7-3-2-4-8-12/h2-10H,1H3

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)=92.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.334 g/mol  logS: -4.37679  SlogP: 2.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346754  Sterimol/B1: 2.04241  Sterimol/B2: 2.97454  Sterimol/B3: 3.1485
  Sterimol/B4: 8.70591  Sterimol/L: 14.2438 
 
 Surface and Volume Properties
  Accessible surface: 493.524  Positive charged surface: 221.166  Negative charged surface: 272.358  Volume: 261.75
  Hydrophobic surface: 398.242  Hydrophilic surface: 95.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.