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


CHEMDIV-ZINC05036552

 MMsINC code: MMs00982243
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C17H17ClN2OS/c1-9-5-10(2)16(11(3)6-9)19-17(21)13-7-14-12(20(13)4)8-15(18)22-14/h5-8H,1-4H3,(H,19,21)

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)=83.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.15466  SlogP: 5.42996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628118  Sterimol/B1: 3.46954  Sterimol/B2: 3.62705  Sterimol/B3: 4.44949
  Sterimol/B4: 4.83704  Sterimol/L: 17.9192 
 
 Surface and Volume Properties
  Accessible surface: 563.47  Positive charged surface: 276.066  Negative charged surface: 287.403  Volume: 307
  Hydrophobic surface: 539.217  Hydrophilic surface: 24.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.