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


ENAMINE-ZINC03312275

 MMsINC code: MMs01364712
Type: Neutral
Formula: C22H19ClN2O2S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)Cc1sc2c(n1)cccc2
InChI:   InChI=1/C22H19ClN2O2S2/c1-16-10-12-18(13-11-16)29(26,27)25(14-17-6-2-3-7-19(17)23)15-22-24-20-8-4-5-9-21(20)28-22/h2-13H,14-15H2,1H3

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)=87.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.991 g/mol  logS: -6.55938  SlogP: 6.18202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105311  Sterimol/B1: 2.506  Sterimol/B2: 2.83796  Sterimol/B3: 5.08856
  Sterimol/B4: 9.15505  Sterimol/L: 15.6429 
 
 Surface and Volume Properties
  Accessible surface: 629.336  Positive charged surface: 325.149  Negative charged surface: 304.187  Volume: 389.875
  Hydrophobic surface: 568.166  Hydrophilic surface: 61.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.