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


IFLAB-ZINC04585991

 MMsINC code: MMs02064035
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)CC)n1N
InChI:   InChI=1/C16H17N5OS2/c1-2-11-5-7-12(8-6-11)18-14(22)10-24-16-20-19-15(21(16)17)13-4-3-9-23-13/h3-9H,2,10,17H2,1H3,(H,18,22)

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)=79.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.88023  SlogP: 3.01357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144105  Sterimol/B1: 2.34856  Sterimol/B2: 3.84921  Sterimol/B3: 3.86576
  Sterimol/B4: 4.09648  Sterimol/L: 22.2082 
 
 Surface and Volume Properties
  Accessible surface: 621.972  Positive charged surface: 342.132  Negative charged surface: 279.84  Volume: 325.5
  Hydrophobic surface: 429.353  Hydrophilic surface: 192.619
 
 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.