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


ASINEX-ZINC01351504

 MMsINC code: MMs00243090
Type: Neutral
Formula: C23H23ClFN6S+
SMILES:   Clc1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1F)c1nnnn1Cc1sccc1
InChI:   InChI=1/C23H22ClFN6S/c24-18-9-7-17(8-10-18)22(23-26-27-28-31(23)16-19-4-3-15-32-19)30-13-11-29(12-14-30)21-6-2-1-5-20(21)25/h1-10,15,22H,11-14,16H2/p+1/t22-/m0/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)=108.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.996 g/mol  logS: -5.15068  SlogP: 3.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864198  Sterimol/B1: 3.83137  Sterimol/B2: 3.91534  Sterimol/B3: 4.154
  Sterimol/B4: 7.72281  Sterimol/L: 18.2699 
 
 Surface and Volume Properties
  Accessible surface: 675.819  Positive charged surface: 364.821  Negative charged surface: 278.188  Volume: 428
  Hydrophobic surface: 617.404  Hydrophilic surface: 58.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00243091
ASINEX-ZINC01351504