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


CHEMBRIDGE-ZINC02239829

 MMsINC code: MMs00705228
Type: Neutral
Formula: C18H15N3OS
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccnc1
InChI:   InChI=1/C18H15N3OS/c23-18(21-15-5-4-12-19-13-15)20-14-8-10-17(11-9-14)22-16-6-2-1-3-7-16/h1-13H,(H2,20,21,23)

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)=159.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.404 g/mol  logS: -4.99326  SlogP: 4.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042573  Sterimol/B1: 3.0633  Sterimol/B2: 3.29338  Sterimol/B3: 4.77692
  Sterimol/B4: 5.03641  Sterimol/L: 18.911 
 
 Surface and Volume Properties
  Accessible surface: 568.315  Positive charged surface: 338.651  Negative charged surface: 229.663  Volume: 303.75
  Hydrophobic surface: 468.274  Hydrophilic surface: 100.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.