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


IBS-ZINC01183927

 MMsINC code: MMs01762266
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C18H20N2O4S/c1-2-24-17(23)13-6-8-20(9-7-13)18-19-16(22)15(25-18)11-12-4-3-5-14(21)10-12/h3-5,10-11,13,21H,2,6-9H2,1H3/b15-11-

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)=66.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.76173  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465051  Sterimol/B1: 2.37919  Sterimol/B2: 2.92438  Sterimol/B3: 4.15278
  Sterimol/B4: 8.17121  Sterimol/L: 18.561 
 
 Surface and Volume Properties
  Accessible surface: 629.575  Positive charged surface: 410.922  Negative charged surface: 218.652  Volume: 330.25
  Hydrophobic surface: 420.757  Hydrophilic surface: 208.818
 
 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.