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


ENAMINE-ZINC03441533

 MMsINC code: MMs01444389
Type: Neutral
Formula: C17H18BrNO3S
SMILES:   Brc1ccc(SCC(=O)NCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C17H18BrNO3S/c1-21-15-8-3-12(9-16(15)22-2)10-19-17(20)11-23-14-6-4-13(18)5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20)

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)=82.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.305 g/mol  logS: -5.5379  SlogP: 4.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080144  Sterimol/B1: 2.21787  Sterimol/B2: 3.96014  Sterimol/B3: 5.01008
  Sterimol/B4: 7.19401  Sterimol/L: 19.5412 
 
 Surface and Volume Properties
  Accessible surface: 642.219  Positive charged surface: 378.37  Negative charged surface: 263.849  Volume: 334.75
  Hydrophobic surface: 536.47  Hydrophilic surface: 105.749
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.