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


ENAMINE-ZINC03495769

 MMsINC code: MMs01473805
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-2-12-7-9-13(10-8-12)19-16(23)11-24-17-20-21-18-22(17)14-5-3-4-6-15(14)25-18/h3-10H,2,11H2,1H3,(H,19,23)

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)=91.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -7.51575  SlogP: 4.02507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145842  Sterimol/B1: 2.38489  Sterimol/B2: 3.80399  Sterimol/B3: 3.98994
  Sterimol/B4: 5.99972  Sterimol/L: 20.1948 
 
 Surface and Volume Properties
  Accessible surface: 621.802  Positive charged surface: 323.828  Negative charged surface: 297.974  Volume: 332.875
  Hydrophobic surface: 463.187  Hydrophilic surface: 158.615
 
 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.