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


PUBCHEM-ZINC06201448

 MMsINC code: MMs03608964
Type: Neutral
Formula: C17H21NO3S
SMILES:   S(=O)(=O)(NC(CO)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H21NO3S/c1-13(2)14-8-10-16(11-9-14)22(20,21)18-17(12-19)15-6-4-3-5-7-15/h3-11,13,17-19H,12H2,1-2H3/t17-/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)=45.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.29258  SlogP: 2.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134706  Sterimol/B1: 3.49508  Sterimol/B2: 4.54759  Sterimol/B3: 5.05978
  Sterimol/B4: 5.64881  Sterimol/L: 14.3505 
 
 Surface and Volume Properties
  Accessible surface: 563.025  Positive charged surface: 338.929  Negative charged surface: 224.097  Volume: 304.5
  Hydrophobic surface: 411.249  Hydrophilic surface: 151.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.