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


ASINEX-ZINC00718885

 MMsINC code: MMs00153220
Type: Ionized
Formula: C22H25N2O4S+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4S/c1-15-4-6-16(7-5-15)20(25)18-19(17-3-2-14-29-17)24(22(27)21(18)26)9-8-23-10-12-28-13-11-23/h2-7,14,19,25H,8-13H2,1H3/p+1/b20-18+/t19-/m1/s1

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)=102.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.30817  SlogP: 1.48882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768038  Sterimol/B1: 2.40885  Sterimol/B2: 3.53344  Sterimol/B3: 4.08902
  Sterimol/B4: 9.3239  Sterimol/L: 18.5809 
 
 Surface and Volume Properties
  Accessible surface: 682.75  Positive charged surface: 443.218  Negative charged surface: 239.532  Volume: 393.625
  Hydrophobic surface: 554.378  Hydrophilic surface: 128.372
 
 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:


MMs00153211
ASINEX-ZINC00718885