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


NCID-ZINC01725348

 MMsINC code: MMs02349196
Type: Neutral
Formula: C13H17BrO4S
SMILES:   Brc1ccc(OC2CCCCC2OS(=O)(=O)C)cc1
InChI:   InChI=1/C13H17BrO4S/c1-19(15,16)18-13-5-3-2-4-12(13)17-11-8-6-10(14)7-9-11/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1

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)=59.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.245 g/mol  logS: -3.8473  SlogP: 3.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109321  Sterimol/B1: 2.44125  Sterimol/B2: 2.88709  Sterimol/B3: 4.35726
  Sterimol/B4: 8.21611  Sterimol/L: 14.1166 
 
 Surface and Volume Properties
  Accessible surface: 511.538  Positive charged surface: 242.53  Negative charged surface: 269.009  Volume: 274.5
  Hydrophobic surface: 434.302  Hydrophilic surface: 77.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.