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


PUBCHEM-ZINC00570346

 MMsINC code: MMs02706405
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1ccc(cc1)CC(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C18H17ClN2OS/c1-11-2-7-14-15(10-20)18(23-16(14)8-11)21-17(22)9-12-3-5-13(19)6-4-12/h3-6,11H,2,7-9H2,1H3,(H,21,22)/t11-/m1/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)=70.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.0706  SlogP: 4.57909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443339  Sterimol/B1: 2.87256  Sterimol/B2: 3.53137  Sterimol/B3: 3.75776
  Sterimol/B4: 8.2693  Sterimol/L: 17.9115 
 
 Surface and Volume Properties
  Accessible surface: 598.418  Positive charged surface: 337.46  Negative charged surface: 260.957  Volume: 317.625
  Hydrophobic surface: 477.5  Hydrophilic surface: 120.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.