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


ENAMINE-ZINC03365003

 MMsINC code: MMs01398002
Type: Neutral
Formula: C22H19N3O6S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1cccnc1SCC(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C22H19N3O6S2/c26-19(24-10-15-3-2-8-32-15)11-29-22(28)16-4-1-7-23-21(16)33-12-20(27)25-14-5-6-17-18(9-14)31-13-30-17/h1-9H,10-13H2,(H,24,26)(H,25,27)

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)=114.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.541 g/mol  logS: -5.5398  SlogP: 3.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125237  Sterimol/B1: 2.4622  Sterimol/B2: 3.39107  Sterimol/B3: 3.82113
  Sterimol/B4: 11.1365  Sterimol/L: 23.6784 
 
 Surface and Volume Properties
  Accessible surface: 793.637  Positive charged surface: 483.499  Negative charged surface: 310.138  Volume: 417.375
  Hydrophobic surface: 576.337  Hydrophilic surface: 217.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.