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


ASINEX-ZINC00223077

 MMsINC code: MMs00093922
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C11H15NO3S/c1-5-15-11(14)9-6(2)7(3)16-10(9)12-8(4)13/h5H2,1-4H3,(H,12,13)

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)=49.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.74214  SlogP: 2.50004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886675  Sterimol/B1: 2.12174  Sterimol/B2: 2.23568  Sterimol/B3: 4.5715
  Sterimol/B4: 8.95448  Sterimol/L: 12.5174 
 
 Surface and Volume Properties
  Accessible surface: 474.678  Positive charged surface: 286.283  Negative charged surface: 188.395  Volume: 224.625
  Hydrophobic surface: 375.484  Hydrophilic surface: 99.194
 
 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.