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


ENAMINE-ZINC05216506

 MMsINC code: MMs01600581
Type: Neutral
Formula: C14H11BrO4S
SMILES:   Brc1cc2OCOc2cc1COC(=O)c1sc(cc1)C
InChI:   InChI=1/C14H11BrO4S/c1-8-2-3-13(20-8)14(16)17-6-9-4-11-12(5-10(9)15)19-7-18-11/h2-5H,6-7H2,1H3

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)=53.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.208 g/mol  logS: -4.70006  SlogP: 4.17112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105597  Sterimol/B1: 2.28771  Sterimol/B2: 2.76831  Sterimol/B3: 2.82272
  Sterimol/B4: 7.8933  Sterimol/L: 14.9389 
 
 Surface and Volume Properties
  Accessible surface: 528.964  Positive charged surface: 250.21  Negative charged surface: 278.754  Volume: 271.5
  Hydrophobic surface: 431.14  Hydrophilic surface: 97.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.