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


PUBCHEM-ZINC03956257

 MMsINC code: MMs03085726
Type: Neutral
Formula: C14H21N3OS
SMILES:   s1ccnc1CN1CC2(CCCN(C2)C(=O)C)CC1
InChI:   InChI=1/C14H21N3OS/c1-12(18)17-6-2-3-14(11-17)4-7-16(10-14)9-13-15-5-8-19-13/h5,8H,2-4,6-7,9-11H2,1H3/t14-/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)=53.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -0.8856  SlogP: 2.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113259  Sterimol/B1: 2.47813  Sterimol/B2: 3.33568  Sterimol/B3: 3.85128
  Sterimol/B4: 5.69805  Sterimol/L: 15.5562 
 
 Surface and Volume Properties
  Accessible surface: 501.364  Positive charged surface: 354.715  Negative charged surface: 146.649  Volume: 272.75
  Hydrophobic surface: 451.681  Hydrophilic surface: 49.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03085727
PUBCHEM-ZINC03956257