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


CHEMDIV-ZINC06748844

 MMsINC code: MMs01011224
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(OCC)cc1)C(=O)NCCCOC
InChI:   InChI=1/C22H23N3O3S/c1-3-28-17-8-5-15(6-9-17)18-14-25-19-10-7-16(13-20(19)29-22(25)24-18)21(26)23-11-4-12-27-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)

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)=92.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.17607  SlogP: 4.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397747  Sterimol/B1: 2.37516  Sterimol/B2: 2.37743  Sterimol/B3: 2.60183
  Sterimol/B4: 8.35543  Sterimol/L: 24.9473 
 
 Surface and Volume Properties
  Accessible surface: 734.601  Positive charged surface: 468.845  Negative charged surface: 265.755  Volume: 392.875
  Hydrophobic surface: 607.279  Hydrophilic surface: 127.322
 
 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.