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


CHEMDIV-ZINC03621112

 MMsINC code: MMs00911585
Type: Neutral
Formula: C23H20ClN3O3S2
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C23H20ClN3O3S2/c1-14-9-10-17-18(13-25)23(31-21(17)11-14)26-22(28)15-5-4-6-16(12-15)32(29,30)27-20-8-3-2-7-19(20)24/h2-8,12,14,27H,9-11H2,1H3,(H,26,28)/t14-/m1/s1

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)=94.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.016 g/mol  logS: -7.67097  SlogP: 5.45102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563103  Sterimol/B1: 3.72709  Sterimol/B2: 4.00336  Sterimol/B3: 4.97739
  Sterimol/B4: 7.74239  Sterimol/L: 18.5041 
 
 Surface and Volume Properties
  Accessible surface: 718.043  Positive charged surface: 367.914  Negative charged surface: 350.129  Volume: 417.875
  Hydrophobic surface: 529.773  Hydrophilic surface: 188.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.