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


IFLAB-ZINC04275328

 MMsINC code: MMs02034113
Type: Neutral
Formula: C13H14N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CCC)C(OC)=O
InChI:   InChI=1/C13H14N2O3S/c1-3-4-11(16)15-13-14-9-6-5-8(12(17)18-2)7-10(9)19-13/h5-7H,3-4H2,1-2H3,(H,14,15,16)

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)=41.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -3.9799  SlogP: 2.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806825  Sterimol/B1: 2.37473  Sterimol/B2: 2.37631  Sterimol/B3: 3.09936
  Sterimol/B4: 5.17484  Sterimol/L: 18.2996 
 
 Surface and Volume Properties
  Accessible surface: 524.206  Positive charged surface: 344.745  Negative charged surface: 179.461  Volume: 254.75
  Hydrophobic surface: 382.605  Hydrophilic surface: 141.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.