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


COMGENEX-ZINC06869838

 MMsINC code: MMs01218080
Type: Neutral
Formula: C22H20N3O3S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-21(27)18-8-4-5-16(13-18)15-29-22-23-19(17-6-2-1-3-7-17)14-20(24-22)25-9-11-28-12-10-25/h1-8,13-14H,9-12,15H2,(H,26,27)/p-1

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)=73.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -6.83396  SlogP: 2.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053909  Sterimol/B1: 2.55719  Sterimol/B2: 3.89301  Sterimol/B3: 4.24586
  Sterimol/B4: 12.3561  Sterimol/L: 17.7926 
 
 Surface and Volume Properties
  Accessible surface: 692.617  Positive charged surface: 400.208  Negative charged surface: 287.665  Volume: 382
  Hydrophobic surface: 511.884  Hydrophilic surface: 180.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01218081
COMGENEX-ZINC06869838