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


ASINEX-ZINC01327211

 MMsINC code: MMs00235768
Type: Neutral
Formula: C21H24ClN4S+
SMILES:   Clc1cc2[nH+]c([nH]c2cc1)C1CCN(CC1)C(=S)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C21H23ClN4S/c1-13-9-14(2)11-17(10-13)23-21(27)26-7-5-15(6-8-26)20-24-18-4-3-16(22)12-19(18)25-20/h3-4,9-12,15H,5-8H2,1-2H3,(H,23,27)(H,24,25)/p+1

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)=44.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.97 g/mol  logS: -6.94135  SlogP: 4.82864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897951  Sterimol/B1: 1.969  Sterimol/B2: 4.73919  Sterimol/B3: 4.95119
  Sterimol/B4: 7.98813  Sterimol/L: 20.0537 
 
 Surface and Volume Properties
  Accessible surface: 677.493  Positive charged surface: 395.441  Negative charged surface: 282.052  Volume: 383.125
  Hydrophobic surface: 539.238  Hydrophilic surface: 138.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs00235769
ASINEX-ZINC01327211