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


PUBCHEM-ZINC05050324

 MMsINC code: MMs03193742
Type: Neutral
Formula: C11H17N5S
SMILES:   S(C)C1=NN1c1nc(nc(C)c1CCCC)N
InChI:   InChI=1/C11H17N5S/c1-4-5-6-8-7(2)13-10(12)14-9(8)16-11(15-16)17-3/h4-6H2,1-3H3,(H2,12,13,14)

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)=80.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.358 g/mol  logS: -4.44061  SlogP: 2.16379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923508  Sterimol/B1: 2.15291  Sterimol/B2: 2.50112  Sterimol/B3: 4.17766
  Sterimol/B4: 10.3787  Sterimol/L: 13.4447 
 
 Surface and Volume Properties
  Accessible surface: 504.978  Positive charged surface: 326.498  Negative charged surface: 178.48  Volume: 248.125
  Hydrophobic surface: 294.196  Hydrophilic surface: 210.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.