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


ENAMINE-ZINC05120671

 MMsINC code: MMs01589820
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(=O)(=O)(NC(COC)C)c1cc(ccc1C)C
InChI:   InChI=1/C12H19NO3S/c1-9-5-6-10(2)12(7-9)17(14,15)13-11(3)8-16-4/h5-7,11,13H,8H2,1-4H3/t11-/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)=31.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.3271  SlogP: 1.61664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181616  Sterimol/B1: 2.53657  Sterimol/B2: 3.13459  Sterimol/B3: 5.91735
  Sterimol/B4: 6.11198  Sterimol/L: 13.7267 
 
 Surface and Volume Properties
  Accessible surface: 476.007  Positive charged surface: 315.419  Negative charged surface: 160.588  Volume: 248.75
  Hydrophobic surface: 388.491  Hydrophilic surface: 87.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.