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


MAYBRIDGE-ZINC01481870

 MMsINC code: MMs02157864
Type: Neutral
Formula: C4H9NO2S
SMILES:   SCC(N)C(OC)=O
InChI:   InChI=1/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/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)=33.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.187 g/mol  logS: -0.67853  SlogP: -0.5835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947702  Sterimol/B1: 2.80157  Sterimol/B2: 2.82413  Sterimol/B3: 2.99417
  Sterimol/B4: 4.07204  Sterimol/L: 10.3949 
 
 Surface and Volume Properties
  Accessible surface: 314.187  Positive charged surface: 220.604  Negative charged surface: 93.5829  Volume: 124.125
  Hydrophobic surface: 174.689  Hydrophilic surface: 139.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.