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


PUBCHEM-ZINC05138412

 MMsINC code: MMs03210407
Type: Neutral
Formula: C5H13NS
SMILES:   SC(CCC)CN
InChI:   InChI=1/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3/t5-/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)=11.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.232 g/mol  logS: -1.31456  SlogP: 1.0436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114556  Sterimol/B1: 2.59198  Sterimol/B2: 2.98294  Sterimol/B3: 3.19035
  Sterimol/B4: 4.28018  Sterimol/L: 10.665 
 
 Surface and Volume Properties
  Accessible surface: 313.643  Positive charged surface: 227.884  Negative charged surface: 85.7586  Volume: 130.875
  Hydrophobic surface: 191.459  Hydrophilic surface: 122.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03210408
PUBCHEM-ZINC05138412