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


COMGENEX-ZINC06869021

 MMsINC code: MMs01217446
Type: Neutral
Formula: C22H20N3O3S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-21(27)18-8-6-16(7-9-18)15-29-22-23-19(17-4-2-1-3-5-17)14-20(24-22)25-10-12-28-13-11-25/h1-9,14H,10-13,15H2,(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)=73.2541 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: 0.0349508  Sterimol/B1: 2.50811  Sterimol/B2: 2.81022  Sterimol/B3: 3.80515
  Sterimol/B4: 12.3948  Sterimol/L: 17.9426 
 
 Surface and Volume Properties
  Accessible surface: 687.451  Positive charged surface: 400.484  Negative charged surface: 282.938  Volume: 381.25
  Hydrophobic surface: 505.855  Hydrophilic surface: 181.596
 
 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


MMs01217447
COMGENEX-ZINC06869021