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


CHEMDIV-ZINC02928268

 MMsINC code: MMs00892967
Type: Neutral
Formula: C21H17BrN4O3S2
SMILES:   Brc1ccc(NC(=O)C(NS(=O)(=O)c2c3nsnc3ccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C21H17BrN4O3S2/c22-15-9-11-16(12-10-15)23-21(27)18(13-14-5-2-1-3-6-14)26-31(28,29)19-8-4-7-17-20(19)25-30-24-17/h1-12,18,26H,13H2,(H,23,27)/t18-/m1/s1

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)=96.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.428 g/mol  logS: -6.6488  SlogP: 3.98207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165287  Sterimol/B1: 2.56778  Sterimol/B2: 3.4791  Sterimol/B3: 6.36443
  Sterimol/B4: 6.6582  Sterimol/L: 17.8307 
 
 Surface and Volume Properties
  Accessible surface: 656.435  Positive charged surface: 318.042  Negative charged surface: 338.393  Volume: 408.625
  Hydrophobic surface: 486.509  Hydrophilic surface: 169.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.