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


ENAMINE-ZINC03526567

 MMsINC code: MMs01491852
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cccc1C(NNS(=O)(=O)c1ccccc1)=C
InChI:   InChI=1/C12H12N2O2S2/c1-10(12-8-5-9-17-12)13-14-18(15,16)11-6-3-2-4-7-11/h2-9,13-14H,1H2

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)=74.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.33914  SlogP: 2.2019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528902  Sterimol/B1: 2.60812  Sterimol/B2: 3.03998  Sterimol/B3: 3.84251
  Sterimol/B4: 7.08763  Sterimol/L: 14.1055 
 
 Surface and Volume Properties
  Accessible surface: 482.316  Positive charged surface: 203.999  Negative charged surface: 278.317  Volume: 246.5
  Hydrophobic surface: 363.994  Hydrophilic surface: 118.322
 
 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.