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


PUBCHEM-ZINC00379002

 MMsINC code: MMs02667509
Type: Neutral
Formula: C11H16N4O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(cc(n1)N)C
InChI:   InChI=1/C11H16N4O2S/c1-8-6-9(12)14-11(13-8)18-7-10(16)15-2-4-17-5-3-15/h6H,2-5,7H2,1H3,(H2,12,13,14)

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)=29.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.341 g/mol  logS: -2.61447  SlogP: 0.31812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028116  Sterimol/B1: 2.80123  Sterimol/B2: 2.91223  Sterimol/B3: 3.2311
  Sterimol/B4: 5.90638  Sterimol/L: 15.8089 
 
 Surface and Volume Properties
  Accessible surface: 498.805  Positive charged surface: 362.55  Negative charged surface: 136.255  Volume: 245.25
  Hydrophobic surface: 316.565  Hydrophilic surface: 182.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.