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


PUBCHEM-ZINC05509601

 MMsINC code: MMs03291414
Type: Neutral
Formula: C8H13N3OS
SMILES:   S=C1N\C(=C\N(C)C)\C(=O)N1CC
InChI:   InChI=1/C8H13N3OS/c1-4-11-7(12)6(5-10(2)3)9-8(11)13/h5H,4H2,1-3H3,(H,9,13)/b6-5-

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)=55.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.278 g/mol  logS: -1.83267  SlogP: 0.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493882  Sterimol/B1: 2.10655  Sterimol/B2: 3.45757  Sterimol/B3: 3.52215
  Sterimol/B4: 5.43214  Sterimol/L: 12.6912 
 
 Surface and Volume Properties
  Accessible surface: 401.847  Positive charged surface: 272.603  Negative charged surface: 129.244  Volume: 188.5
  Hydrophobic surface: 266.598  Hydrophilic surface: 135.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.