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


NCID-ZINC05841039

 MMsINC code: MMs02505614
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S=C1N\C(=C/c2ccc(cc2)C)\C(=O)N1CN1CCOCC1
InChI:   InChI=1/C16H19N3O2S/c1-12-2-4-13(5-3-12)10-14-15(20)19(16(22)17-14)11-18-6-8-21-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,22)/b14-10-

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)=82.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.97751  SlogP: 1.34232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590332  Sterimol/B1: 3.48842  Sterimol/B2: 3.87741  Sterimol/B3: 3.97163
  Sterimol/B4: 5.07015  Sterimol/L: 17.3413 
 
 Surface and Volume Properties
  Accessible surface: 556.611  Positive charged surface: 356.891  Negative charged surface: 199.72  Volume: 297.75
  Hydrophobic surface: 424.795  Hydrophilic surface: 131.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.