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


CHEMDIV-ZINC06804688

 MMsINC code: MMs01031878
Type: Neutral
Formula: C16H15ClN2OS
SMILES:   Clc1ccccc1CNC(=O)c1n(c2c(scc2)c1)CC
InChI:   InChI=1/C16H15ClN2OS/c1-2-19-13-7-8-21-15(13)9-14(19)16(20)18-10-11-5-3-4-6-12(11)17/h3-9H,2,10H2,1H3,(H,18,20)

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)=27.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.828 g/mol  logS: -4.31979  SlogP: 4.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640939  Sterimol/B1: 2.49525  Sterimol/B2: 3.74055  Sterimol/B3: 4.35265
  Sterimol/B4: 7.84797  Sterimol/L: 15.7023 
 
 Surface and Volume Properties
  Accessible surface: 552.261  Positive charged surface: 268.246  Negative charged surface: 284.015  Volume: 293.625
  Hydrophobic surface: 490.903  Hydrophilic surface: 61.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.