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


CHEMBRIDGE-ZINC01075809

MMsINC code: MMs00658981

Type: Neutral
Formula: C14H19N5OS
SMILES:   S(C(CC)C(=O)Nc1ccc(cc1C)C)c1nc([nH]n1)N
InChI:   InChI=1/C14H19N5OS/c1-4-11(21-14-17-13(15)18-19-14)12(20)16-10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H,16,20)(H3,15,17,18,19)/t11-/m1/s1

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)=59.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -5.08894  SlogP: 2.51314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878781  Sterimol/B1: 2.53731  Sterimol/B2: 3.00495  Sterimol/B3: 4.25264
  Sterimol/B4: 9.79878  Sterimol/L: 13.8744 
 
 Surface and Volume Properties
  Accessible surface: 567.603  Positive charged surface: 364.835  Negative charged surface: 202.768  Volume: 288.25
  Hydrophobic surface: 337.06  Hydrophilic surface: 230.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.