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


IFLAB-ZINC04275670

 MMsINC code: MMs02034343
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C14H13NO3S/c1-9-4-3-5-10(8-9)12(16)15-13-11(6-7-19-13)14(17)18-2/h3-8H,1-2H3,(H,15,16)

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)=60.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -4.17553  SlogP: 3.09542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681958  Sterimol/B1: 2.37794  Sterimol/B2: 2.51227  Sterimol/B3: 5.0188
  Sterimol/B4: 5.10806  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 498.479  Positive charged surface: 287.491  Negative charged surface: 210.989  Volume: 252.875
  Hydrophobic surface: 434.959  Hydrophilic surface: 63.52
 
 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.