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


CHEMDIV-ZINC02720304

 MMsINC code: MMs00885927
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1oc(nn1)-c1cc(OC)ccc1
InChI:   InChI=1/C20H19N3O3S/c1-25-16-9-4-7-15(12-16)19-21-22-20(26-19)27-13-18(24)23-11-5-8-14-6-2-3-10-17(14)23/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3

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)=104.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -7.30151  SlogP: 3.81667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735165  Sterimol/B1: 2.81441  Sterimol/B2: 3.17234  Sterimol/B3: 3.38422
  Sterimol/B4: 6.18472  Sterimol/L: 21.4867 
 
 Surface and Volume Properties
  Accessible surface: 650.442  Positive charged surface: 396.382  Negative charged surface: 254.06  Volume: 348.875
  Hydrophobic surface: 511.193  Hydrophilic surface: 139.249
 
 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.