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


PUBCHEM-ZINC06382493

 MMsINC code: MMs03697644
Type: Neutral
Formula: C7H15NS
SMILES:   S1CC1CN(CC)CC
InChI:   InChI=1/C7H15NS/c1-3-8(4-2)5-7-6-9-7/h7H,3-6H2,1-2H3/t7-/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)=37.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.27 g/mol  logS: -1.28357  SlogP: 1.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168311  Sterimol/B1: 2.38785  Sterimol/B2: 2.49602  Sterimol/B3: 3.39078
  Sterimol/B4: 5.243  Sterimol/L: 10.7521 
 
 Surface and Volume Properties
  Accessible surface: 347.725  Positive charged surface: 232.132  Negative charged surface: 115.593  Volume: 159.5
  Hydrophobic surface: 252.087  Hydrophilic surface: 95.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03697645
PUBCHEM-ZINC06382493