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


PUBCHEM-ZINC00514060

 MMsINC code: MMs02697533
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc(ccc1C)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C17H15ClN2OS/c1-10-6-7-11(8-14(10)18)16(21)20-17-13(9-19)12-4-2-3-5-15(12)22-17/h6-8H,2-5H2,1H3,(H,20,21)

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)=68.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -5.65438  SlogP: 4.71264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122016  Sterimol/B1: 2.94353  Sterimol/B2: 2.95974  Sterimol/B3: 4.3026
  Sterimol/B4: 5.23418  Sterimol/L: 17.1009 
 
 Surface and Volume Properties
  Accessible surface: 555.692  Positive charged surface: 299.744  Negative charged surface: 255.948  Volume: 300.875
  Hydrophobic surface: 456.975  Hydrophilic surface: 98.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.