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


PUBCHEM-ZINC00012514

 MMsINC code: MMs02626505
Type: Neutral
Formula: C16H13NO4S
SMILES:   s1cccc1CCOC(=O)/C(=C\c1cc(O)c(O)cc1)/C#N
InChI:   InChI=1/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2/b12-8+

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)=74.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -3.57153  SlogP: 2.85215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02284  Sterimol/B1: 3.04446  Sterimol/B2: 3.77075  Sterimol/B3: 3.90837
  Sterimol/B4: 4.54645  Sterimol/L: 18.9804 
 
 Surface and Volume Properties
  Accessible surface: 569.67  Positive charged surface: 307.442  Negative charged surface: 262.228  Volume: 283.875
  Hydrophobic surface: 378.075  Hydrophilic surface: 191.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.