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


PUBCHEM-ZINC05934887

 MMsINC code: MMs03452458
Type: Tautomer
Formula: C18H14N4O2S2
SMILES:   s1c2c(nc1SCC(=O)NN\C=C\1/c3c(NC/1=O)cccc3)cccc2
InChI:   InChI=1/C18H14N4O2S2/c23-16(10-25-18-21-14-7-3-4-8-15(14)26-18)22-19-9-12-11-5-1-2-6-13(11)20-17(12)24/h1-9,19H,10H2,(H,20,24)(H,22,23)/b12-9+

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)=103.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -5.96398  SlogP: 3.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00201406  Sterimol/B1: 2.17823  Sterimol/B2: 2.49413  Sterimol/B3: 2.61575
  Sterimol/B4: 7.61242  Sterimol/L: 21.1246 
 
 Surface and Volume Properties
  Accessible surface: 628.913  Positive charged surface: 310.508  Negative charged surface: 318.404  Volume: 333.625
  Hydrophobic surface: 418.554  Hydrophilic surface: 210.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03452457
PUBCHEM-ZINC05934887