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


CHEMBRIDGE-ZINC04758032

 MMsINC code: MMs00785923
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1C(=O)Nc1cc2ncn(c2cc1)-c1ccccc1C
InChI:   InChI=1/C19H15N3OS/c1-13-5-2-3-6-16(13)22-12-20-15-11-14(8-9-17(15)22)21-19(23)18-7-4-10-24-18/h2-12H,1H3,(H,21,23)

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)=93.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -5.45958  SlogP: 4.64772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543213  Sterimol/B1: 2.3321  Sterimol/B2: 2.50123  Sterimol/B3: 5.2401
  Sterimol/B4: 5.64041  Sterimol/L: 18.4734 
 
 Surface and Volume Properties
  Accessible surface: 571.625  Positive charged surface: 298.443  Negative charged surface: 273.182  Volume: 314.5
  Hydrophobic surface: 501.253  Hydrophilic surface: 70.372
 
 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.