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


CHEMBRIDGE-ZINC04902958

 MMsINC code: MMs00809943
Type: Neutral
Formula: C22H21ClN2OS
SMILES:   Clc1sc(cc1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21ClN2OS/c23-20-12-11-19(27-20)22(26)25-15-13-24(14-16-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2

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)=125.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.942 g/mol  logS: -5.85977  SlogP: 5.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106504  Sterimol/B1: 2.15624  Sterimol/B2: 3.46899  Sterimol/B3: 4.16723
  Sterimol/B4: 9.1365  Sterimol/L: 16.241 
 
 Surface and Volume Properties
  Accessible surface: 639.875  Positive charged surface: 336.764  Negative charged surface: 303.111  Volume: 369.125
  Hydrophobic surface: 605.892  Hydrophilic surface: 33.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00809944
CHEMBRIDGE-ZINC04902958