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


PUBCHEM-ZINC00414344

 MMsINC code: MMs02678957
Type: Neutral
Formula: C12H16N6OS
SMILES:   S(CC(=O)NC1CCCC1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C12H16N6OS/c13-10-9-11(15-6-14-10)18-12(17-9)20-5-8(19)16-7-3-1-2-4-7/h6-7H,1-5H2,(H,16,19)(H3,13,14,15,17,18)

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)=33.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.367 g/mol  logS: -4.25571  SlogP: 1.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281438  Sterimol/B1: 3.17602  Sterimol/B2: 3.62818  Sterimol/B3: 4.22057
  Sterimol/B4: 4.72554  Sterimol/L: 17.543 
 
 Surface and Volume Properties
  Accessible surface: 535.46  Positive charged surface: 396.406  Negative charged surface: 139.054  Volume: 261.5
  Hydrophobic surface: 267.949  Hydrophilic surface: 267.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.