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


ENAMINE-ZINC05505149

 MMsINC code: MMs01617628
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1cc(nc1N\N=C\1/c2c(N(C)C/1=O)cccc2)-c1ccccc1
InChI:   InChI=1/C18H14N4OS/c1-22-15-10-6-5-9-13(15)16(17(22)23)20-21-18-19-14(11-24-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,21)/b20-16-

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)=95.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.4172  SlogP: 3.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00172798  Sterimol/B1: 2.1824  Sterimol/B2: 2.21409  Sterimol/B3: 2.51338
  Sterimol/B4: 7.69569  Sterimol/L: 18.6976 
 
 Surface and Volume Properties
  Accessible surface: 583.663  Positive charged surface: 323.628  Negative charged surface: 260.035  Volume: 309
  Hydrophobic surface: 501.262  Hydrophilic surface: 82.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.