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


PUBCHEM-ZINC01338957

 MMsINC code: MMs02797837
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(N)cc2C)n1C
InChI:   InChI=1/C16H17N5OS2/c1-10-8-11(17)5-6-12(10)18-14(22)9-24-16-20-19-15(21(16)2)13-4-3-7-23-13/h3-8H,9,17H2,1-2H3,(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)=81.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.68652  SlogP: 3.52422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010146  Sterimol/B1: 2.08719  Sterimol/B2: 2.5562  Sterimol/B3: 3.13313
  Sterimol/B4: 6.68722  Sterimol/L: 20.9081 
 
 Surface and Volume Properties
  Accessible surface: 609.096  Positive charged surface: 359.217  Negative charged surface: 249.879  Volume: 323.5
  Hydrophobic surface: 441.239  Hydrophilic surface: 167.857
 
 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.