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


ENAMINE-ZINC04585981

 MMsINC code: MMs01549706
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2c(cc(cc2C)C)C)n1N
InChI:   InChI=1/C17H19N5OS2/c1-10-7-11(2)15(12(3)8-10)19-14(23)9-25-17-21-20-16(22(17)18)13-5-4-6-24-13/h4-8H,9,18H2,1-3H3,(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)=100.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.68595  SlogP: 3.37646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290441  Sterimol/B1: 3.02202  Sterimol/B2: 3.51151  Sterimol/B3: 3.91561
  Sterimol/B4: 5.50897  Sterimol/L: 21.0794 
 
 Surface and Volume Properties
  Accessible surface: 636.267  Positive charged surface: 349.643  Negative charged surface: 286.625  Volume: 341
  Hydrophobic surface: 482.458  Hydrophilic surface: 153.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.