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


PUBCHEM-ZINC06616273

 MMsINC code: MMs03821513
Type: Neutral
Formula: C11H18N4O2S
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)NCC(=O)N
InChI:   InChI=1/C11H18N4O2S/c1-6(2)3-7(12)11-15-8(5-18-11)10(17)14-4-9(13)16/h5-7H,3-4,12H2,1-2H3,(H2,13,16)(H,14,17)/t7-/m0/s1

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)=39.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.88828  SlogP: 0.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062013  Sterimol/B1: 2.29218  Sterimol/B2: 3.34976  Sterimol/B3: 5.06399
  Sterimol/B4: 6.3451  Sterimol/L: 15.3122 
 
 Surface and Volume Properties
  Accessible surface: 514.755  Positive charged surface: 333.325  Negative charged surface: 181.43  Volume: 250.875
  Hydrophobic surface: 255.248  Hydrophilic surface: 259.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.