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


ENAMINE-ZINC04501089

 MMsINC code: MMs01543556
Type: Neutral
Formula: C16H20N4OS
SMILES:   S(C(C(=O)N1CCCC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H20N4OS/c1-12-7-3-4-8-14(12)20-11-17-18-16(20)22-13(2)15(21)19-9-5-6-10-19/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3/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)=87.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -4.43103  SlogP: 2.67872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897008  Sterimol/B1: 2.16013  Sterimol/B2: 3.05628  Sterimol/B3: 5.33948
  Sterimol/B4: 6.16278  Sterimol/L: 15.7207 
 
 Surface and Volume Properties
  Accessible surface: 562.729  Positive charged surface: 357.5  Negative charged surface: 205.229  Volume: 304.625
  Hydrophobic surface: 460.86  Hydrophilic surface: 101.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.