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


MAYBRIDGE-ZINC00163962

 MMsINC code: MMs02144670
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C9H11NO3S/c1-3-13-9(12)7-4-5-14-8(7)10-6(2)11/h4-5H,3H2,1-2H3,(H,10,11)

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)=30.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.26828  SlogP: 1.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195065  Sterimol/B1: 2.37776  Sterimol/B2: 2.38088  Sterimol/B3: 2.95457
  Sterimol/B4: 6.52853  Sterimol/L: 13.3852 
 
 Surface and Volume Properties
  Accessible surface: 423.662  Positive charged surface: 249.105  Negative charged surface: 174.557  Volume: 192
  Hydrophobic surface: 324.332  Hydrophilic surface: 99.33
 
 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.