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


PUBCHEM-ZINC00326535

 MMsINC code: MMs02655122
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)C1CCCCC1
InChI:   InChI=1/C16H23N3O2S/c20-14(18-16-17-9-10-22-16)11-19(13-7-2-1-3-8-13)15(21)12-5-4-6-12/h9-10,12-13H,1-8,11H2,(H,17,18,20)

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)=57.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.42014  SlogP: 3.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204515  Sterimol/B1: 2.57502  Sterimol/B2: 4.48931  Sterimol/B3: 5.47026
  Sterimol/B4: 6.90788  Sterimol/L: 14.6342 
 
 Surface and Volume Properties
  Accessible surface: 560.714  Positive charged surface: 275.013  Negative charged surface: 142.45  Volume: 307.625
  Hydrophobic surface: 482.421  Hydrophilic surface: 78.293
 
 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.