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


PUBCHEM-ZINC06224273

 MMsINC code: MMs03619299
Type: Neutral
Formula: C16H12N4O2S2
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)\C=C/C(=O)Nc1sccn1
InChI:   InChI=1/C16H12N4O2S2/c21-13(19-15-17-7-9-23-15)6-3-11-1-4-12(5-2-11)14(22)20-16-18-8-10-24-16/h1-10H,(H,17,19,21)(H,18,20,22)/b6-3-

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)=91.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -4.77342  SlogP: 3.5038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320045  Sterimol/B1: 2.26516  Sterimol/B2: 3.83116  Sterimol/B3: 4.42435
  Sterimol/B4: 7.17225  Sterimol/L: 17.3305 
 
 Surface and Volume Properties
  Accessible surface: 572.583  Positive charged surface: 323.703  Negative charged surface: 248.881  Volume: 305.75
  Hydrophobic surface: 440.636  Hydrophilic surface: 131.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.