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


PUBCHEM-ZINC06022774

 MMsINC code: MMs03498078
Type: Neutral
Formula: C13H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)(C)C)CCOC
InChI:   InChI=1/C13H21N3O3S/c1-13(2,3)11(18)16(6-7-19-4)9-10(17)15-12-14-5-8-20-12/h5,8H,6-7,9H2,1-4H3,(H,14,15,17)

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)=112.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.395 g/mol  logS: -1.88023  SlogP: 1.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157531  Sterimol/B1: 2.27284  Sterimol/B2: 3.45023  Sterimol/B3: 4.09493
  Sterimol/B4: 8.79383  Sterimol/L: 14.1727 
 
 Surface and Volume Properties
  Accessible surface: 529.483  Positive charged surface: 383.268  Negative charged surface: 146.215  Volume: 282.125
  Hydrophobic surface: 404.139  Hydrophilic surface: 125.344
 
 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.