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


IBS-ZINC02419883

MMsINC code: MMs01858085

Type: Neutral
Formula: C19H16N2O5S
SMILES:   S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C19H16N2O5S/c1-24-14-4-3-5-15(25-2)17(14)18(23)21-19(27)20-12-7-8-13-11(10-12)6-9-16(22)26-13/h3-10H,1-2H3,(H2,20,21,23,27)

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)=164.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.412 g/mol  logS: -6.30524  SlogP: 2.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463656  Sterimol/B1: 2.28256  Sterimol/B2: 2.95543  Sterimol/B3: 4.34377
  Sterimol/B4: 9.35243  Sterimol/L: 18.7237 
 
 Surface and Volume Properties
  Accessible surface: 629.995  Positive charged surface: 389.596  Negative charged surface: 240.4  Volume: 336.5
  Hydrophobic surface: 450.764  Hydrophilic surface: 179.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.