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


ASINEX-ZINC04756038

 MMsINC code: MMs00369692
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1cccc1C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C20H21N3O5S/c1-21(2)10-4-11-22-17(13-6-8-14(9-7-13)23(27)28)16(19(25)20(22)26)18(24)15-5-3-12-29-15/h3,5-9,12,16-17H,4,10-11H2,1-2H3/p+1/t16-,17+/m0/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)=64.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.43311  SlogP: 1.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862029  Sterimol/B1: 3.44097  Sterimol/B2: 3.59033  Sterimol/B3: 4.40348
  Sterimol/B4: 8.74319  Sterimol/L: 17.9421 
 
 Surface and Volume Properties
  Accessible surface: 662.686  Positive charged surface: 356.205  Negative charged surface: 306.481  Volume: 381
  Hydrophobic surface: 424.481  Hydrophilic surface: 238.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00369687
ASINEX-ZINC04756038