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


ENAMINE-ZINC03252792

 MMsINC code: MMs01331716
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NNC(=C(C)C)CC)C)-c1ccccc1
InChI:   InChI=1/C19H22N4OS/c1-5-16(12(2)3)20-21-18(24)17-11-15-13(4)22-23(19(15)25-17)14-9-7-6-8-10-14/h6-11,20H,5H2,1-4H3,(H,21,24)

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)=119.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.91826  SlogP: 4.33372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249219  Sterimol/B1: 2.12727  Sterimol/B2: 3.81285  Sterimol/B3: 4.13592
  Sterimol/B4: 8.15222  Sterimol/L: 17.5217 
 
 Surface and Volume Properties
  Accessible surface: 645.8  Positive charged surface: 346.563  Negative charged surface: 293.537  Volume: 349
  Hydrophobic surface: 557.769  Hydrophilic surface: 88.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.