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


IBS-ZINC00534351

 MMsINC code: MMs01748918
Type: Neutral
Formula: C15H14N4OS
SMILES:   s1c2c(nc1Nc1nc(C)c(C(=O)C)c(n1)C)cccc2
InChI:   InChI=1/C15H14N4OS/c1-8-13(10(3)20)9(2)17-14(16-8)19-15-18-11-6-4-5-7-12(11)21-15/h4-7H,1-3H3,(H,16,17,18,19)

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)=43.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -4.7357  SlogP: 3.64934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020487  Sterimol/B1: 1.969  Sterimol/B2: 2.82971  Sterimol/B3: 3.60238
  Sterimol/B4: 6.79242  Sterimol/L: 16.28 
 
 Surface and Volume Properties
  Accessible surface: 519.002  Positive charged surface: 306.539  Negative charged surface: 212.462  Volume: 273.5
  Hydrophobic surface: 400.814  Hydrophilic surface: 118.188
 
 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.