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


COMGENEX-ZINC06802264

 MMsINC code: MMs01211702
Type: Ionized
Formula: C22H22N3O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-3-25(4-2)20-14-19(17-10-6-5-7-11-17)23-22(24-20)28-15-16-9-8-12-18(13-16)21(26)27/h5-14H,3-4,15H2,1-2H3,(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)=43.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.1969  SlogP: 3.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090895  Sterimol/B1: 3.21011  Sterimol/B2: 5.03429  Sterimol/B3: 5.63442
  Sterimol/B4: 9.48987  Sterimol/L: 17.381 
 
 Surface and Volume Properties
  Accessible surface: 700.121  Positive charged surface: 388.536  Negative charged surface: 306.952  Volume: 384.375
  Hydrophobic surface: 492.568  Hydrophilic surface: 207.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01211701
COMGENEX-ZINC06802264