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


CHEMDIV-ZINC03658365

 MMsINC code: MMs00915487
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1ccc(Sc2nc3c(cccc3)c(c2)C(=O)NCCCOC)cc1
InChI:   InChI=1/C20H19ClN2O2S/c1-25-12-4-11-22-20(24)17-13-19(23-18-6-3-2-5-16(17)18)26-15-9-7-14(21)8-10-15/h2-3,5-10,13H,4,11-12H2,1H3,(H,22,24)

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)=67.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -6.35477  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287746  Sterimol/B1: 3.01501  Sterimol/B2: 3.60148  Sterimol/B3: 3.70559
  Sterimol/B4: 8.29108  Sterimol/L: 20.9047 
 
 Surface and Volume Properties
  Accessible surface: 669.092  Positive charged surface: 395.182  Negative charged surface: 268.222  Volume: 354.375
  Hydrophobic surface: 573.51  Hydrophilic surface: 95.582
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.