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


IFLAB-ZINC01094833

 MMsINC code: MMs01983191
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCCCCc2c2c1ncnc2NCc1ccccc1
InChI:   InChI=1/C18H19N3S/c1-3-7-13(8-4-1)11-19-17-16-14-9-5-2-6-10-15(14)22-18(16)21-12-20-17/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,19,20,21)

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)=76.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.03232  SlogP: 4.83864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960207  Sterimol/B1: 3.0013  Sterimol/B2: 3.60992  Sterimol/B3: 3.66764
  Sterimol/B4: 8.8767  Sterimol/L: 13.6434 
 
 Surface and Volume Properties
  Accessible surface: 548.005  Positive charged surface: 354.599  Negative charged surface: 187.436  Volume: 301.125
  Hydrophobic surface: 465.257  Hydrophilic surface: 82.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.