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


CHEMBRIDGE-ZINC04949747

 MMsINC code: MMs00813460
Type: Neutral
Formula: C11H15BrOS
SMILES:   Brc1ccccc1OCCCCCS
InChI:   InChI=1/C11H15BrOS/c12-10-6-2-3-7-11(10)13-8-4-1-5-9-14/h2-3,6-7,14H,1,4-5,8-9H2

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)=36.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.21 g/mol  logS: -4.11942  SlogP: 3.928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189808  Sterimol/B1: 2.374  Sterimol/B2: 2.37641  Sterimol/B3: 2.55514
  Sterimol/B4: 6.78621  Sterimol/L: 16.1536 
 
 Surface and Volume Properties
  Accessible surface: 488.112  Positive charged surface: 264.336  Negative charged surface: 223.776  Volume: 234.25
  Hydrophobic surface: 431.439  Hydrophilic surface: 56.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.