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


ASINEX-ZINC04512683

 MMsINC code: MMs00346982
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(C)C)C(=O)Cc1sccc1
InChI:   InChI=1/C18H18ClN3O2S/c1-12(2)22(17(23)10-15-4-3-9-25-15)11-16-20-18(21-24-16)13-5-7-14(19)8-6-13/h3-9,12H,10-11H2,1-2H3

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)=85.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -6.24862  SlogP: 4.69757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839624  Sterimol/B1: 2.28548  Sterimol/B2: 2.38801  Sterimol/B3: 5.13873
  Sterimol/B4: 9.8975  Sterimol/L: 16.0133 
 
 Surface and Volume Properties
  Accessible surface: 629.201  Positive charged surface: 306.53  Negative charged surface: 322.672  Volume: 340.875
  Hydrophobic surface: 527.597  Hydrophilic surface: 101.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.