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


PUBCHEM-ZINC04652208

 MMsINC code: MMs03146868
Type: Neutral
Formula: C14H11N3OS2
SMILES:   S1\C(=C/c2nc3c(nc2)cccc3)\C(=O)N(CC)C1=S
InChI:   InChI=1/C14H11N3OS2/c1-2-17-13(18)12(20-14(17)19)7-9-8-15-10-5-3-4-6-11(10)16-9/h3-8H,2H2,1H3/b12-7+

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)=86.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.394 g/mol  logS: -4.01728  SlogP: 2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024324  Sterimol/B1: 2.23133  Sterimol/B2: 2.81512  Sterimol/B3: 3.46613
  Sterimol/B4: 7.20508  Sterimol/L: 14.8904 
 
 Surface and Volume Properties
  Accessible surface: 494.038  Positive charged surface: 256.331  Negative charged surface: 237.707  Volume: 264
  Hydrophobic surface: 304.783  Hydrophilic surface: 189.255
 
 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.