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


ASINEX-ZINC00871486

 MMsINC code: MMs00201949
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)N2CCCC2)c(C)c1C#N
InChI:   InChI=1/C18H16ClN3O2S/c1-11-14(10-20)17(21-16(23)12-5-4-6-13(19)9-12)25-15(11)18(24)22-7-2-3-8-22/h4-6,9H,2-3,7-8H2,1H3,(H,21,23)

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)=93.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -5.31101  SlogP: 4.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139419  Sterimol/B1: 2.60588  Sterimol/B2: 2.7784  Sterimol/B3: 3.09516
  Sterimol/B4: 8.71016  Sterimol/L: 16.8616 
 
 Surface and Volume Properties
  Accessible surface: 607.667  Positive charged surface: 327.935  Negative charged surface: 279.731  Volume: 329.75
  Hydrophobic surface: 481.807  Hydrophilic surface: 125.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.