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


IFLAB-ZINC04070014

 MMsINC code: MMs02011882
Type: Neutral
Formula: C13H12N2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C13H12N2O2S/c1-8(16)12-11(10-6-4-3-5-7-10)15-13(18-12)14-9(2)17/h3-7H,1-2H3,(H,14,15,17)

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)=57.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.92607  SlogP: 2.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417964  Sterimol/B1: 2.13502  Sterimol/B2: 2.5111  Sterimol/B3: 3.32888
  Sterimol/B4: 8.3033  Sterimol/L: 14.6213 
 
 Surface and Volume Properties
  Accessible surface: 470.319  Positive charged surface: 270.233  Negative charged surface: 200.087  Volume: 237
  Hydrophobic surface: 370.503  Hydrophilic surface: 99.816
 
 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.