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


PUBCHEM-ZINC03730457

 MMsINC code: MMs03060760
Type: Neutral
Formula: C14H24N2S
SMILES:   s1c(ccc1C)C(N1CCNCC1)CCCC
InChI:   InChI=1/C14H24N2S/c1-3-4-5-13(14-7-6-12(2)17-14)16-10-8-15-9-11-16/h6-7,13,15H,3-5,8-11H2,1-2H3/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=82.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -2.85159  SlogP: 3.28852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158815  Sterimol/B1: 2.47995  Sterimol/B2: 3.3631  Sterimol/B3: 4.21485
  Sterimol/B4: 7.65125  Sterimol/L: 13.9246 
 
 Surface and Volume Properties
  Accessible surface: 508.221  Positive charged surface: 374.512  Negative charged surface: 133.709  Volume: 267.75
  Hydrophobic surface: 451.5  Hydrophilic surface: 56.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03060761
PUBCHEM-ZINC03730457