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


ENAMINE-ZINC03359170

 MMsINC code: MMs01394760
Type: Neutral
Formula: C18H20BrNO4S
SMILES:   Brc1cc(C(O)=O)c(NS(=O)(=O)c2cc(ccc2C)C(C)(C)C)cc1
InChI:   InChI=1/C18H20BrNO4S/c1-11-5-6-12(18(2,3)4)9-16(11)25(23,24)20-15-8-7-13(19)10-14(15)17(21)22/h5-10,20H,1-4H3,(H,21,22)

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)=84.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.331 g/mol  logS: -6.28656  SlogP: 4.55402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121748  Sterimol/B1: 2.42211  Sterimol/B2: 2.88439  Sterimol/B3: 5.11098
  Sterimol/B4: 10.0021  Sterimol/L: 15.1903 
 
 Surface and Volume Properties
  Accessible surface: 583.935  Positive charged surface: 271.567  Negative charged surface: 312.368  Volume: 348.375
  Hydrophobic surface: 386.276  Hydrophilic surface: 197.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01394761
ENAMINE-ZINC03359170