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


ENAMINE-ZINC05017894

 MMsINC code: MMs01575364
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2c(cccc2CC)CC)[nH]n1
InChI:   InChI=1/C18H20N4OS2/c1-3-12-7-5-8-13(4-2)16(12)19-15(23)11-25-18-20-17(21-22-18)14-9-6-10-24-14/h5-10H,3-4,11H2,1-2H3,(H,19,23)(H,20,21,22)

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)=92.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -7.26254  SlogP: 4.38874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713747  Sterimol/B1: 2.31636  Sterimol/B2: 3.89431  Sterimol/B3: 4.38242
  Sterimol/B4: 8.91767  Sterimol/L: 18.7209 
 
 Surface and Volume Properties
  Accessible surface: 645.941  Positive charged surface: 361.913  Negative charged surface: 284.028  Volume: 349.625
  Hydrophobic surface: 458.182  Hydrophilic surface: 187.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.