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


PUBCHEM-ZINC05074544

 MMsINC code: MMs03197680
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CCC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-4-5-6-7-15(21)19(10-8-13(2)3)12-14(20)18-16-17-9-11-22-16/h9,11,13H,4-8,10,12H2,1-3H3,(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)=43.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.43913  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077844  Sterimol/B1: 2.66615  Sterimol/B2: 3.10634  Sterimol/B3: 4.3716
  Sterimol/B4: 9.72081  Sterimol/L: 17.7043 
 
 Surface and Volume Properties
  Accessible surface: 629.51  Positive charged surface: 440.156  Negative charged surface: 189.355  Volume: 330.875
  Hydrophobic surface: 468.034  Hydrophilic surface: 161.476
 
 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.