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


ENAMINE-ZINC02621222

 MMsINC code: MMs01255503
Type: Neutral
Formula: C16H25N3OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C16H25N3OS/c1-10-7-5-6-8-14(10)19-15(20)9-21-16-17-12(3)11(2)13(4)18-16/h10,14H,5-9H2,1-4H3,(H,19,20)/t10-,14+/m0/s1

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)=39.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.462 g/mol  logS: -4.54361  SlogP: 3.18886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702517  Sterimol/B1: 3.32422  Sterimol/B2: 4.22883  Sterimol/B3: 4.66346
  Sterimol/B4: 5.38643  Sterimol/L: 16.276 
 
 Surface and Volume Properties
  Accessible surface: 580.7  Positive charged surface: 393.499  Negative charged surface: 187.201  Volume: 311
  Hydrophobic surface: 470.133  Hydrophilic surface: 110.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.