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


CHEMSTAR-ZINC04514402

 MMsINC code: MMs01114069
Type: Neutral
Formula: C20H15N3OS
SMILES:   S\1\C(=C/c2n(ccc2)-c2ccccc2)\C(=O)N/C/1=N/c1ccccc1
InChI:   InChI=1/C20H15N3OS/c24-19-18(25-20(22-19)21-15-8-3-1-4-9-15)14-17-12-7-13-23(17)16-10-5-2-6-11-16/h1-14H,(H,21,22,24)/b18-14+

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)=90.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -5.3233  SlogP: 4.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120571  Sterimol/B1: 3.08062  Sterimol/B2: 4.86485  Sterimol/B3: 5.03784
  Sterimol/B4: 6.09802  Sterimol/L: 15.8733 
 
 Surface and Volume Properties
  Accessible surface: 571  Positive charged surface: 317.131  Negative charged surface: 253.869  Volume: 324.375
  Hydrophobic surface: 469.764  Hydrophilic surface: 101.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.