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


CHEMDIV-ZINC03907367

 MMsINC code: MMs00919574
Type: Neutral
Formula: C13H10N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C13H10N4O3S2/c14-13(18)8-4-6-9(7-5-8)17-22(19,20)11-3-1-2-10-12(11)16-21-15-10/h1-7,17H,(H2,14,18)

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)=51.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.38 g/mol  logS: -3.80859  SlogP: 1.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234787  Sterimol/B1: 2.43517  Sterimol/B2: 3.79199  Sterimol/B3: 5.28738
  Sterimol/B4: 6.70478  Sterimol/L: 13.2798 
 
 Surface and Volume Properties
  Accessible surface: 496.816  Positive charged surface: 273.983  Negative charged surface: 222.833  Volume: 264.5
  Hydrophobic surface: 215.546  Hydrophilic surface: 281.27
 
 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.