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


PUBCHEM-ZINC00258130

 MMsINC code: MMs02646889
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)C(C)(C)C
InChI:   InChI=1/C17H21N3O2S/c1-12-6-5-7-13(10-12)15(22)20(17(2,3)4)11-14(21)19-16-18-8-9-23-16/h5-10H,11H2,1-4H3,(H,18,19,21)

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)=259.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.34837  SlogP: 3.33092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14  Sterimol/B1: 2.20579  Sterimol/B2: 3.94289  Sterimol/B3: 4.06609
  Sterimol/B4: 8.79054  Sterimol/L: 15.0802 
 
 Surface and Volume Properties
  Accessible surface: 558.087  Positive charged surface: 336.369  Negative charged surface: 221.718  Volume: 312.125
  Hydrophobic surface: 424.427  Hydrophilic surface: 133.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.