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


CHEMBLOCK-ZINC00060419

 MMsINC code: MMs00492014
Type: Neutral
Formula: C16H11BrO2S
SMILES:   Brc1cc(ccc1OC)\C=C\1/Sc2c(cccc2)C/1=O
InChI:   InChI=1/C16H11BrO2S/c1-19-13-7-6-10(8-12(13)17)9-15-16(18)11-4-2-3-5-14(11)20-15/h2-9H,1H3/b15-9-

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)=98.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.232 g/mol  logS: -5.74436  SlogP: 4.7872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119568  Sterimol/B1: 2.50892  Sterimol/B2: 3.47522  Sterimol/B3: 4.56635
  Sterimol/B4: 5.12796  Sterimol/L: 16.7477 
 
 Surface and Volume Properties
  Accessible surface: 529.827  Positive charged surface: 262.175  Negative charged surface: 267.652  Volume: 280.125
  Hydrophobic surface: 463.81  Hydrophilic surface: 66.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.