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


PUBCHEM-ZINC04929800

 MMsINC code: MMs03185014
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)(C)C)CCCCCC
InChI:   InChI=1/C16H27N3O2S/c1-5-6-7-8-10-19(14(21)16(2,3)4)12-13(20)18-15-17-9-11-22-15/h9,11H,5-8,10,12H2,1-4H3,(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)=99.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -3.81223  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721783  Sterimol/B1: 3.02914  Sterimol/B2: 3.86831  Sterimol/B3: 4.32763
  Sterimol/B4: 7.02015  Sterimol/L: 17.8419 
 
 Surface and Volume Properties
  Accessible surface: 602.298  Positive charged surface: 419.228  Negative charged surface: 183.07  Volume: 326.75
  Hydrophobic surface: 453.524  Hydrophilic surface: 148.774
 
 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.