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


MAYBRIDGE-ZINC00082622

 MMsINC code: MMs02129129
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cc(cc1C(=O)NNS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C13H14N2O3S2/c1-9-3-5-11(6-4-9)20(17,18)15-14-13(16)12-7-10(2)8-19-12/h3-8,15H,1-2H3,(H,14,16)

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)=75.0962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.99895  SlogP: 1.98824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397213  Sterimol/B1: 2.39701  Sterimol/B2: 2.62977  Sterimol/B3: 4.07051
  Sterimol/B4: 7.74964  Sterimol/L: 15.6205 
 
 Surface and Volume Properties
  Accessible surface: 531.682  Positive charged surface: 249.118  Negative charged surface: 282.564  Volume: 267
  Hydrophobic surface: 401.88  Hydrophilic surface: 129.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.