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


ENAMINE-ZINC03370986

 MMsINC code: MMs01401796
Type: Neutral
Formula: C18H24N4OS2
SMILES:   s1c(nnc1SCC(=O)N1C(CCCC1C)C)NCc1ccccc1
InChI:   InChI=1/C18H24N4OS2/c1-13-7-6-8-14(2)22(13)16(23)12-24-18-21-20-17(25-18)19-11-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3,(H,19,20)/t13-,14-/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)=73.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.549 g/mol  logS: -5.98574  SlogP: 4.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340584  Sterimol/B1: 2.2812  Sterimol/B2: 3.67784  Sterimol/B3: 3.82546
  Sterimol/B4: 6.62897  Sterimol/L: 21.1358 
 
 Surface and Volume Properties
  Accessible surface: 660.579  Positive charged surface: 392.868  Negative charged surface: 267.71  Volume: 356.5
  Hydrophobic surface: 500.879  Hydrophilic surface: 159.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.