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


CHEMDIV-ZINC01803122

 MMsINC code: MMs00868625
Type: Neutral
Formula: C19H17BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)n1nc(C)c(Sc2ccc(cc2)C)c1C
InChI:   InChI=1/C19H17BrN2OS/c1-12-4-10-17(11-5-12)24-18-13(2)21-22(14(18)3)19(23)15-6-8-16(20)9-7-15/h4-11H,1-3H3

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)=105.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.328 g/mol  logS: -6.90649  SlogP: 5.41056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156465  Sterimol/B1: 2.22978  Sterimol/B2: 3.82468  Sterimol/B3: 5.27929
  Sterimol/B4: 6.9983  Sterimol/L: 17.5661 
 
 Surface and Volume Properties
  Accessible surface: 616.469  Positive charged surface: 288.988  Negative charged surface: 327.481  Volume: 345.75
  Hydrophobic surface: 580.433  Hydrophilic surface: 36.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.