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


PUBCHEM-ZINC06909014

 MMsINC code: MMs03899507
Type: Neutral
Formula: C15H14N6O2S2
SMILES:   s1nnc(C(=O)NC)c1Sc1nc[nH]c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C15H14N6O2S2/c1-8-5-3-4-6-9(8)19-13(23)10-14(18-7-17-10)24-15-11(12(22)16-2)20-21-25-15/h3-7H,1-2H3,(H,16,22)(H,17,18)(H,19,23)

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)=64.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.449 g/mol  logS: -4.73358  SlogP: 2.33272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152331  Sterimol/B1: 2.24678  Sterimol/B2: 3.64098  Sterimol/B3: 5.51909
  Sterimol/B4: 6.06105  Sterimol/L: 17.1252 
 
 Surface and Volume Properties
  Accessible surface: 596.262  Positive charged surface: 395.46  Negative charged surface: 200.802  Volume: 316.875
  Hydrophobic surface: 438.424  Hydrophilic surface: 157.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.