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


NCID-ZINC00478267

 MMsINC code: MMs02217164
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cc(C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C10H13NO3S/c1-4-14-10(13)8-6(2)5-15-9(8)11-7(3)12/h5H,4H2,1-3H3,(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)=44.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.42875  SlogP: 2.19162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080783  Sterimol/B1: 2.10307  Sterimol/B2: 2.26386  Sterimol/B3: 4.40427
  Sterimol/B4: 8.3668  Sterimol/L: 11.5172 
 
 Surface and Volume Properties
  Accessible surface: 451.832  Positive charged surface: 260.17  Negative charged surface: 191.662  Volume: 210.25
  Hydrophobic surface: 352.903  Hydrophilic surface: 98.929
 
 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.