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


PUBCHEM-ZINC06934472

 MMsINC code: MMs03907530
Type: Neutral
Formula: C14H23N3OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C14H23N3OS/c1-3-11(15)14-17-12(8-19-14)13(18)16-10-6-4-9(2)5-7-10/h8-11H,3-7,15H2,1-2H3,(H,16,18)/t9-,10+,11-/m1/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)=32.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -2.56564  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971938  Sterimol/B1: 2.70001  Sterimol/B2: 3.40359  Sterimol/B3: 4.19688
  Sterimol/B4: 7.60111  Sterimol/L: 13.5588 
 
 Surface and Volume Properties
  Accessible surface: 541.05  Positive charged surface: 373.788  Negative charged surface: 167.263  Volume: 280.75
  Hydrophobic surface: 409.287  Hydrophilic surface: 131.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.