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


PUBCHEM-ZINC02832653

 MMsINC code: MMs02933381
Type: Neutral
Formula: C13H16N4O2S
SMILES:   S(CCC)c1nc(cc(OC2=NN(C)C(=O)C=C2)n1)C
InChI:   InChI=1/C13H16N4O2S/c1-4-7-20-13-14-9(2)8-11(15-13)19-10-5-6-12(18)17(3)16-10/h5-6,8H,4,7H2,1-3H3

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)=46.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -4.3386  SlogP: 2.00762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109121  Sterimol/B1: 2.50891  Sterimol/B2: 2.96116  Sterimol/B3: 4.53808
  Sterimol/B4: 8.65346  Sterimol/L: 12.9628 
 
 Surface and Volume Properties
  Accessible surface: 517.364  Positive charged surface: 319.494  Negative charged surface: 197.87  Volume: 270.5
  Hydrophobic surface: 359.634  Hydrophilic surface: 157.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.