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


IFLAB-ZINC04275678

 MMsINC code: MMs02034350
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C10H13NO3S/c1-6(2)8(12)11-9-7(4-5-15-9)10(13)14-3/h4-6H,1-3H3,(H,11,12)

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)=36.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.34461  SlogP: 2.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406145  Sterimol/B1: 2.4236  Sterimol/B2: 2.62391  Sterimol/B3: 3.59003
  Sterimol/B4: 7.12947  Sterimol/L: 13.299 
 
 Surface and Volume Properties
  Accessible surface: 435.833  Positive charged surface: 278.97  Negative charged surface: 156.863  Volume: 209.125
  Hydrophobic surface: 338.397  Hydrophilic surface: 97.436
 
 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.