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


MAYBRIDGE-ZINC00115859

 MMsINC code: MMs02134236
Type: Neutral
Formula: C10H11NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C10H11NO3S/c1-14-10(13)7-4-5-15-9(7)11-8(12)6-2-3-6/h4-6H,2-3H2,1H3,(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)=42.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -2.24257  SlogP: 1.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344167  Sterimol/B1: 2.04167  Sterimol/B2: 2.51899  Sterimol/B3: 3.20969
  Sterimol/B4: 7.6439  Sterimol/L: 13.3208 
 
 Surface and Volume Properties
  Accessible surface: 440.446  Positive charged surface: 271.034  Negative charged surface: 169.413  Volume: 204
  Hydrophobic surface: 329.092  Hydrophilic surface: 111.354
 
 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.