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


APOLLO-ZINC00158761

MMsINC code: MMs00045101

Type: Neutral
Formula: C5H8NS+
SMILES:   s1cc(cc1)C[NH3+]
InChI:   InChI=1/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2/p+1

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)=0.687519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: -0.67916  SlogP: 0.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132686  Sterimol/B1: 2.53543  Sterimol/B2: 2.62446  Sterimol/B3: 2.7181
  Sterimol/B4: 4.75376  Sterimol/L: 9.14366 
 
 Surface and Volume Properties
  Accessible surface: 286.816  Positive charged surface: 176.113  Negative charged surface: 110.703  Volume: 113.25
  Hydrophobic surface: 206.989  Hydrophilic surface: 79.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00045102
APOLLO-ZINC00158761