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


PUBCHEM-ZINC00991155

 MMsINC code: MMs02751324
Type: Neutral
Formula: C21H23N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(cc1)C
InChI:   InChI=1/C21H23N3O3S2/c1-14-8-9-15(12-19(14)29(26,27)24-10-4-5-11-24)20(25)23-21-17(13-22)16-6-2-3-7-18(16)28-21/h8-9,12H,2-7,10-11H2,1H3,(H,23,25)

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)=90.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -5.38603  SlogP: 3.84374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395559  Sterimol/B1: 3.2371  Sterimol/B2: 3.845  Sterimol/B3: 4.6659
  Sterimol/B4: 6.58475  Sterimol/L: 19.6432 
 
 Surface and Volume Properties
  Accessible surface: 663.75  Positive charged surface: 408.868  Negative charged surface: 254.883  Volume: 383.875
  Hydrophobic surface: 509.249  Hydrophilic surface: 154.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.