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


CHEMDIV-ZINC04885185

 MMsINC code: MMs00961141
Type: Neutral
Formula: C15H14N4O4S
SMILES:   S(=O)(=O)(Nc1cccnc1)c1cc2N(C)C(=O)C(=O)N(c2cc1)C
InChI:   InChI=1/C15H14N4O4S/c1-18-12-6-5-11(8-13(12)19(2)15(21)14(18)20)24(22,23)17-10-4-3-7-16-9-10/h3-9,17H,1-2H3

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)=91.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.367 g/mol  logS: -2.12962  SlogP: 0.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155186  Sterimol/B1: 2.00899  Sterimol/B2: 3.84827  Sterimol/B3: 4.76923
  Sterimol/B4: 7.75546  Sterimol/L: 13.5406 
 
 Surface and Volume Properties
  Accessible surface: 529.318  Positive charged surface: 350.339  Negative charged surface: 178.979  Volume: 291.875
  Hydrophobic surface: 347.39  Hydrophilic surface: 181.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.