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


PUBCHEM-ZINC02061270

 MMsINC code: MMs02867812
Type: Neutral
Formula: C20H20BrNO5S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2C)C)cc2c1oc(C)c2C(OCC)=O
InChI:   InChI=1/C20H20BrNO5S/c1-5-26-20(23)18-13(4)27-19-15(18)9-14(10-16(19)21)22-28(24,25)17-7-6-11(2)8-12(17)3/h6-10,22H,5H2,1-4H3

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)=68.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.352 g/mol  logS: -7.23916  SlogP: 5.09806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240653  Sterimol/B1: 2.53334  Sterimol/B2: 4.47689  Sterimol/B3: 5.87052
  Sterimol/B4: 9.47505  Sterimol/L: 15.246 
 
 Surface and Volume Properties
  Accessible surface: 683.477  Positive charged surface: 336.842  Negative charged surface: 341.684  Volume: 382
  Hydrophobic surface: 550.792  Hydrophilic surface: 132.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.