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


IFLAB-ZINC04275697

 MMsINC code: MMs02034368
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C14H13NO3S/c1-2-18-14(17)11-8-9-19-13(11)15-12(16)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(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)=56.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -4.02882  SlogP: 3.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00698512  Sterimol/B1: 2.3772  Sterimol/B2: 2.38248  Sterimol/B3: 2.83886
  Sterimol/B4: 7.863  Sterimol/L: 15.3494 
 
 Surface and Volume Properties
  Accessible surface: 511.678  Positive charged surface: 279.756  Negative charged surface: 231.922  Volume: 256.125
  Hydrophobic surface: 426.654  Hydrophilic surface: 85.024
 
 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.