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


AURORAFEINCHEMIE-ZINC01204686

 MMsINC code: MMs00448050
Type: Neutral
Formula: C4H9NOS
SMILES:   S1CC(N)C(O)C1
InChI:   InChI=1/C4H9NOS/c5-3-1-7-2-4(3)6/h3-4,6H,1-2,5H2/t3-,4+/m1/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)=40.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.188 g/mol  logS: -0.22008  SlogP: -0.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276818  Sterimol/B1: 2.63497  Sterimol/B2: 3.21012  Sterimol/B3: 3.2545
  Sterimol/B4: 4.47402  Sterimol/L: 7.59845 
 
 Surface and Volume Properties
  Accessible surface: 275.985  Positive charged surface: 201.983  Negative charged surface: 74.0027  Volume: 110.75
  Hydrophobic surface: 130.156  Hydrophilic surface: 145.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00448051
AURORAFEINCHEMIE-ZINC01204686