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


IBS-ZINC02286655

 MMsINC code: MMs01824070
Type: Neutral
Formula: C18H14BrN3O2S
SMILES:   Brc1cc(\C=N/NC(=O)CSc2c3ncccc3ccc2)c(O)cc1
InChI:   InChI=1/C18H14BrN3O2S/c19-14-6-7-15(23)13(9-14)10-21-22-17(24)11-25-16-5-1-3-12-4-2-8-20-18(12)16/h1-10,23H,11H2,(H,22,24)/b21-10-

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)=144.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.299 g/mol  logS: -5.90297  SlogP: 3.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174377  Sterimol/B1: 2.6501  Sterimol/B2: 2.83163  Sterimol/B3: 4.439
  Sterimol/B4: 6.84899  Sterimol/L: 18.3439 
 
 Surface and Volume Properties
  Accessible surface: 624.738  Positive charged surface: 313.518  Negative charged surface: 305.2  Volume: 337.5
  Hydrophobic surface: 451.317  Hydrophilic surface: 173.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.