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


PHARMEK-ZINC04311829

 MMsINC code: MMs02624432
Type: Ionized
Formula: C22H25N2O4S+
SMILES:   s1cccc1C\1N(CCC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(16-6-2-1-3-7-16)18-19(17-8-4-15-29-17)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,19,25H,5,9-14H2/p+1/b20-18+/t19-/m1/s1

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)=89.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.03602  SlogP: 1.5705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861859  Sterimol/B1: 2.53358  Sterimol/B2: 3.54393  Sterimol/B3: 4.62505
  Sterimol/B4: 8.49919  Sterimol/L: 18.9225 
 
 Surface and Volume Properties
  Accessible surface: 674.16  Positive charged surface: 441.587  Negative charged surface: 232.573  Volume: 393.375
  Hydrophobic surface: 542.223  Hydrophilic surface: 131.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02624425
PHARMEK-ZINC04311829