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


ENAMINE-ZINC03327336

 MMsINC code: MMs01374232
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1c2ncnc(N3CCCC3C(=O)N)c2cc1-c1ccccc1
InChI:   InChI=1/C17H16N4OS/c18-15(22)13-7-4-8-21(13)16-12-9-14(11-5-2-1-3-6-11)23-17(12)20-10-19-16/h1-3,5-6,9-10,13H,4,7-8H2,(H2,18,22)/t13-/m0/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)=125.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -6.01746  SlogP: 2.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658731  Sterimol/B1: 3.21759  Sterimol/B2: 3.78861  Sterimol/B3: 4.02388
  Sterimol/B4: 7.00938  Sterimol/L: 15.5913 
 
 Surface and Volume Properties
  Accessible surface: 549.705  Positive charged surface: 321.565  Negative charged surface: 224.232  Volume: 297.875
  Hydrophobic surface: 379.922  Hydrophilic surface: 169.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.