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


ENAMINE-ZINC05119733

 MMsINC code: MMs01589135
Type: Neutral
Formula: C17H14N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C17H14N4O3S2/c22-17(20-19-12-13-5-3-9-18-11-13)14-6-1-2-7-15(14)21-26(23,24)16-8-4-10-25-16/h1-12,21H,(H,20,22)/b19-12+

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)=103.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -3.90686  SlogP: 2.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922718  Sterimol/B1: 2.36083  Sterimol/B2: 4.1237  Sterimol/B3: 5.04749
  Sterimol/B4: 8.74834  Sterimol/L: 16.5646 
 
 Surface and Volume Properties
  Accessible surface: 611.162  Positive charged surface: 332.724  Negative charged surface: 278.438  Volume: 330.5
  Hydrophobic surface: 459.652  Hydrophilic surface: 151.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.