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


ACROSORGANICS-ZINC02020517

 MMsINC code: MMs00012403
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CCC(N)C(OC)=O)C
InChI:   InChI=1/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/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)=33.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.88372  SlogP: 0.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555694  Sterimol/B1: 2.38314  Sterimol/B2: 2.91358  Sterimol/B3: 3.04987
  Sterimol/B4: 5.01904  Sterimol/L: 12.9163 
 
 Surface and Volume Properties
  Accessible surface: 379.398  Positive charged surface: 265.81  Negative charged surface: 113.588  Volume: 159.875
  Hydrophobic surface: 250.581  Hydrophilic surface: 128.817
 
 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.