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


PUBCHEM-ZINC06398115

 MMsINC code: MMs03706956
Type: Neutral
Formula: C19H19ClN2O2S
SMILES:   Clc1cc(C(=O)Nc2sc3cc(ccc3n2)CCCC)c(OC)cc1
InChI:   InChI=1/C19H19ClN2O2S/c1-3-4-5-12-6-8-15-17(10-12)25-19(21-15)22-18(23)14-11-13(20)7-9-16(14)24-2/h6-11H,3-5H2,1-2H3,(H,21,22,23)

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)=73.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -7.44597  SlogP: 5.55317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225957  Sterimol/B1: 2.03817  Sterimol/B2: 4.61764  Sterimol/B3: 5.34715
  Sterimol/B4: 5.75035  Sterimol/L: 20.436 
 
 Surface and Volume Properties
  Accessible surface: 664.059  Positive charged surface: 387.352  Negative charged surface: 276.706  Volume: 346.125
  Hydrophobic surface: 570.428  Hydrophilic surface: 93.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.