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


ENAMINE-ZINC00136926

 MMsINC code: MMs01225140
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C15H11ClN2OS/c16-10-6-4-9(5-7-10)14(19)18-15-12(8-17)11-2-1-3-13(11)20-15/h4-7H,1-3H2,(H,18,19)

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)=85.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -4.97869  SlogP: 4.01412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104905  Sterimol/B1: 2.50943  Sterimol/B2: 2.60864  Sterimol/B3: 2.89009
  Sterimol/B4: 6.89688  Sterimol/L: 17.2224 
 
 Surface and Volume Properties
  Accessible surface: 511.964  Positive charged surface: 259.005  Negative charged surface: 252.959  Volume: 266.625
  Hydrophobic surface: 414.587  Hydrophilic surface: 97.377
 
 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.