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


ENAMINE-ZINC02619112

 MMsINC code: MMs01254196
Type: Neutral
Formula: C9H11N3OS2
SMILES:   s1cc(nc1N(C(=O)C)CC)CN=C=S
InChI:   InChI=1/C9H11N3OS2/c1-3-12(7(2)13)9-11-8(5-15-9)4-10-6-14/h5H,3-4H2,1-2H3

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)=43.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.339 g/mol  logS: -2.56747  SlogP: 2.3851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582894  Sterimol/B1: 2.32086  Sterimol/B2: 3.05548  Sterimol/B3: 3.4491
  Sterimol/B4: 6.68761  Sterimol/L: 12.7289 
 
 Surface and Volume Properties
  Accessible surface: 451.148  Positive charged surface: 237.599  Negative charged surface: 213.549  Volume: 216.5
  Hydrophobic surface: 256.059  Hydrophilic surface: 195.089
 
 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.