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


PUBCHEM-ZINC06229970

 MMsINC code: MMs03624903
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S1\C(=C\c2cc(OC)c(OCc3occc3)cc2)\C(=O)N=C1N
InChI:   InChI=1/C16H14N2O4S/c1-20-13-7-10(8-14-15(19)18-16(17)23-14)4-5-12(13)22-9-11-3-2-6-21-11/h2-8H,9H2,1H3,(H2,17,18,19)/b14-8+

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)=83.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.91165  SlogP: 3.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377988  Sterimol/B1: 2.20334  Sterimol/B2: 2.8211  Sterimol/B3: 3.9348
  Sterimol/B4: 8.05816  Sterimol/L: 18.3311 
 
 Surface and Volume Properties
  Accessible surface: 573.007  Positive charged surface: 334.726  Negative charged surface: 238.281  Volume: 291.25
  Hydrophobic surface: 367.249  Hydrophilic surface: 205.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.