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


IFLAB-ZINC04368083

 MMsINC code: MMs02047986
Type: Neutral
Formula: C14H14Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C14H14Cl2N2OS/c1-2-3-11-7-13(19)18-14(17-11)20-8-9-6-10(15)4-5-12(9)16/h4-7H,2-3,8H2,1H3,(H,17,18,19)

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)=4.41705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.251 g/mol  logS: -5.97407  SlogP: 4.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829248  Sterimol/B1: 2.12484  Sterimol/B2: 4.47237  Sterimol/B3: 4.60566
  Sterimol/B4: 8.4901  Sterimol/L: 14.8786 
 
 Surface and Volume Properties
  Accessible surface: 556.107  Positive charged surface: 263.764  Negative charged surface: 292.343  Volume: 285
  Hydrophobic surface: 408.032  Hydrophilic surface: 148.075
 
 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.