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


PUBCHEM-ZINC05571993

MMsINC code: MMs03310387

Type: Neutral
Formula: C17H13N3OS
SMILES:   S1\C(=C\C=C/c2ccccc2)\C(=O)N=C1Nc1cccnc1
InChI:   InChI=1/C17H13N3OS/c21-16-15(10-4-8-13-6-2-1-3-7-13)22-17(20-16)19-14-9-5-11-18-12-14/h1-12H,(H,19,20,21)/b8-4-,15-10+

Download   format file 
Drug Similarity  |  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)=107.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.377 g/mol  logS: -4.57042  SlogP: 3.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172926  Sterimol/B1: 2.45392  Sterimol/B2: 2.67477  Sterimol/B3: 3.05107
  Sterimol/B4: 5.73584  Sterimol/L: 18.3823 
 
 Surface and Volume Properties
  Accessible surface: 549.879  Positive charged surface: 309.37  Negative charged surface: 240.509  Volume: 284.5
  Hydrophobic surface: 413.722  Hydrophilic surface: 136.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.