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


CHEMBRIDGE-ZINC04805824

 MMsINC code: MMs00787474
Type: Neutral
Formula: C14H21NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CC(C)(C)C
InChI:   InChI=1/C14H21NO3S/c1-8-9(2)19-12(11(8)13(17)18-6)15-10(16)7-14(3,4)5/h7H2,1-6H3,(H,15,16)

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)=79.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -4.16236  SlogP: 3.52624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585595  Sterimol/B1: 3.38732  Sterimol/B2: 3.8217  Sterimol/B3: 5.03933
  Sterimol/B4: 6.42229  Sterimol/L: 14.2242 
 
 Surface and Volume Properties
  Accessible surface: 536.674  Positive charged surface: 355.881  Negative charged surface: 180.793  Volume: 275.125
  Hydrophobic surface: 429.933  Hydrophilic surface: 106.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.