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


CHEMBRIDGE-ZINC04724027

 MMsINC code: MMs00779899
Type: Neutral
Formula: C15H24N6S
SMILES:   S=C(\N=C(\NC1CCCC1)/Nc1nc(cc(n1)C)C)NCC
InChI:   InChI=1/C15H24N6S/c1-4-16-15(22)21-14(19-12-7-5-6-8-12)20-13-17-10(2)9-11(3)18-13/h9,12H,4-8H2,1-3H3,(H3,16,17,18,19,20,21,22)

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)=95.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.465 g/mol  logS: -4.40096  SlogP: 2.28794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118012  Sterimol/B1: 2.47676  Sterimol/B2: 3.99987  Sterimol/B3: 4.47756
  Sterimol/B4: 9.76321  Sterimol/L: 14.724 
 
 Surface and Volume Properties
  Accessible surface: 577.233  Positive charged surface: 408.564  Negative charged surface: 168.669  Volume: 314.125
  Hydrophobic surface: 448.568  Hydrophilic surface: 128.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.