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


CHEMDIV-ZINC02498869

 MMsINC code: MMs00882075
Type: Neutral
Formula: C19H18BrN3O3S2
SMILES:   Brc1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2nc(ccc2)C)cc1
InChI:   InChI=1/C19H18BrN3O3S2/c1-13-6-5-9-17(21-13)22-19(24)15(12-14-7-3-2-4-8-14)23-28(25,26)18-11-10-16(20)27-18/h2-11,15,23H,12H2,1H3,(H,21,22,24)/t15-/m0/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)=99.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.407 g/mol  logS: -5.78183  SlogP: 3.74229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159915  Sterimol/B1: 2.61229  Sterimol/B2: 4.7299  Sterimol/B3: 6.46875
  Sterimol/B4: 7.40867  Sterimol/L: 16.1859 
 
 Surface and Volume Properties
  Accessible surface: 678.298  Positive charged surface: 322.594  Negative charged surface: 355.705  Volume: 382.375
  Hydrophobic surface: 584.673  Hydrophilic surface: 93.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.