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


CHEMDIV-ZINC02721075

 MMsINC code: MMs00886106
Type: Neutral
Formula: C18H16Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)NCCSc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H16Cl2N2OS/c1-11-17(13-4-2-3-5-16(13)22-11)24-9-8-21-18(23)14-10-12(19)6-7-15(14)20/h2-7,10,22H,8-9H2,1H3,(H,21,23)

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)=64.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.311 g/mol  logS: -6.41862  SlogP: 5.30522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843293  Sterimol/B1: 2.20477  Sterimol/B2: 4.63504  Sterimol/B3: 5.11891
  Sterimol/B4: 8.06211  Sterimol/L: 17.4086 
 
 Surface and Volume Properties
  Accessible surface: 627.632  Positive charged surface: 295.184  Negative charged surface: 328.016  Volume: 336.625
  Hydrophobic surface: 540.749  Hydrophilic surface: 86.883
 
 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.