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


CHEMDIV-ZINC04759448

 MMsINC code: MMs00947766
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)NCc2cc(OC)ccc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C19H21BrN2O4S/c1-12-7-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-5-4-6-17(8-14)26-3/h4-6,8-10,12,21H,7,11H2,1-3H3/t12-/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)=178.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -4.74607  SlogP: 3.50007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344345  Sterimol/B1: 2.8317  Sterimol/B2: 3.85352  Sterimol/B3: 4.59599
  Sterimol/B4: 7.91367  Sterimol/L: 17.7598 
 
 Surface and Volume Properties
  Accessible surface: 641.119  Positive charged surface: 353.893  Negative charged surface: 287.227  Volume: 366.25
  Hydrophobic surface: 533.81  Hydrophilic surface: 107.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.