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


ENAMINE-ZINC02653380

 MMsINC code: MMs01276956
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(CCc2ccccc2)C)[nH]n1
InChI:   InChI=1/C18H20N4OS2/c1-13(9-10-14-6-3-2-4-7-14)19-16(23)12-25-18-20-17(21-22-18)15-8-5-11-24-15/h2-8,11,13H,9-10,12H2,1H3,(H,19,23)(H,20,21,22)/t13-/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)=58.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.44565  SlogP: 3.76277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439593  Sterimol/B1: 2.28569  Sterimol/B2: 2.39534  Sterimol/B3: 5.10493
  Sterimol/B4: 8.74001  Sterimol/L: 19.1098 
 
 Surface and Volume Properties
  Accessible surface: 676.769  Positive charged surface: 374.5  Negative charged surface: 302.269  Volume: 350.375
  Hydrophobic surface: 501.744  Hydrophilic surface: 175.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.