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


ALFAAESAR-ZINC01692565

MMsINC code: MMs00021903

Type: Neutral
Formula: C3H9NS
SMILES:   S(CCN)C
InChI:   InChI=1/C3H9NS/c1-5-3-2-4/h2-4H2,1H3

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)=8.50294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.178 g/mol  logS: -0.27378  SlogP: 0.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736251  Sterimol/B1: 2.53023  Sterimol/B2: 2.54552  Sterimol/B3: 2.64911
  Sterimol/B4: 3.18376  Sterimol/L: 9.83834 
 
 Surface and Volume Properties
  Accessible surface: 271.87  Positive charged surface: 191.883  Negative charged surface: 79.9874  Volume: 98.5
  Hydrophobic surface: 166.065  Hydrophilic surface: 105.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00021904
ALFAAESAR-ZINC01692565