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


MAYBRIDGE-ZINC01025401

 MMsINC code: MMs02148315
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cc(nc1-c1cc2OCCOc2cc1)-c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C21H20N2O3S/c1-4-17(23-7-9-24-10-8-23)5-2-15(1)18-14-27-21(22-18)16-3-6-19-20(13-16)26-12-11-25-19/h1-6,13-14H,7-12H2

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)=163.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.80384  SlogP: 4.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110332  Sterimol/B1: 2.66141  Sterimol/B2: 3.39455  Sterimol/B3: 3.8702
  Sterimol/B4: 5.45516  Sterimol/L: 20.5203 
 
 Surface and Volume Properties
  Accessible surface: 629.438  Positive charged surface: 425.264  Negative charged surface: 204.173  Volume: 352.625
  Hydrophobic surface: 572.692  Hydrophilic surface: 56.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.