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


PUBCHEM-ZINC02853817

 MMsINC code: MMs02940054
Type: Neutral
Formula: C17H19Cl2N3S
SMILES:   Clc1c(NC(=S)Nc2ccc(N(CC)CC)cc2)cccc1Cl
InChI:   InChI=1/C17H19Cl2N3S/c1-3-22(4-2)13-10-8-12(9-11-13)20-17(23)21-15-7-5-6-14(18)16(15)19/h5-11H,3-4H2,1-2H3,(H2,20,21,23)

Download   format file 
Drug Similarity  |  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)=138.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.332 g/mol  logS: -6.5191  SlogP: 5.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483186  Sterimol/B1: 2.77222  Sterimol/B2: 3.71144  Sterimol/B3: 4.00908
  Sterimol/B4: 6.55631  Sterimol/L: 18.1323 
 
 Surface and Volume Properties
  Accessible surface: 611.568  Positive charged surface: 319.895  Negative charged surface: 291.673  Volume: 335.75
  Hydrophobic surface: 473.478  Hydrophilic surface: 138.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.