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


CHEMDIV-ZINC02304736

 MMsINC code: MMs00873488
Type: Neutral
Formula: C21H22N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCCC)N(CC=C)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C21H22N2OS2/c1-3-5-13-25-21-22-19-17(20(24)23(21)12-4-2)16-11-10-14-8-6-7-9-15(14)18(16)26-19/h4,6-9H,2-3,5,10-13H2,1H3

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)=39.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -7.56627  SlogP: 5.67624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240694  Sterimol/B1: 3.07373  Sterimol/B2: 3.20987  Sterimol/B3: 3.25046
  Sterimol/B4: 9.69503  Sterimol/L: 18.4891 
 
 Surface and Volume Properties
  Accessible surface: 656.937  Positive charged surface: 407.252  Negative charged surface: 249.685  Volume: 367.625
  Hydrophobic surface: 525.184  Hydrophilic surface: 131.753
 
 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: no related molecules available.