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


PUBCHEM-ZINC04819544

 MMsINC code: MMs03174879
Type: Neutral
Formula: C16H25NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H25NO4S/c1-10(2)7-14(16(18)21-6)17-22(19,20)15-12(4)8-11(3)9-13(15)5/h8-10,14,17H,7H2,1-6H3/t14-/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)=66.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.445 g/mol  logS: -3.98531  SlogP: 2.47786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23135  Sterimol/B1: 3.73579  Sterimol/B2: 5.37403  Sterimol/B3: 5.37991
  Sterimol/B4: 5.658  Sterimol/L: 14.8255 
 
 Surface and Volume Properties
  Accessible surface: 549.923  Positive charged surface: 375.007  Negative charged surface: 174.917  Volume: 316.875
  Hydrophobic surface: 442.612  Hydrophilic surface: 107.311
 
 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.