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


IFLAB-ZINC04275789

 MMsINC code: MMs02034452
Type: Neutral
Formula: C8H10N2O2S
SMILES:   s1ccc(C(=O)NC)c1NC(=O)C
InChI:   InChI=1/C8H10N2O2S/c1-5(11)10-8-6(3-4-13-8)7(12)9-2/h3-4H,1-2H3,(H,9,12)(H,10,11)

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)=22.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.70547  SlogP: 1.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018334  Sterimol/B1: 2.37521  Sterimol/B2: 2.37533  Sterimol/B3: 2.54426
  Sterimol/B4: 6.86268  Sterimol/L: 12.3855 
 
 Surface and Volume Properties
  Accessible surface: 387.348  Positive charged surface: 236.329  Negative charged surface: 151.019  Volume: 177.75
  Hydrophobic surface: 303.07  Hydrophilic surface: 84.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.