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


SIAL-ZINC04543030

 MMsINC code: MMs03921270
Type: Neutral
Formula: C17H10BrNO4S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(/S(=O)(=O)c1occc1)\C#N
InChI:   InChI=1/C17H10BrNO4S/c18-13-5-3-12(4-6-13)16-8-7-14(23-16)10-15(11-19)24(20,21)17-2-1-9-22-17/h1-10H/b15-10+

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)=52.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.24 g/mol  logS: -7.38926  SlogP: 4.64048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569877  Sterimol/B1: 3.24781  Sterimol/B2: 3.27177  Sterimol/B3: 5.24889
  Sterimol/B4: 7.19504  Sterimol/L: 16.6655 
 
 Surface and Volume Properties
  Accessible surface: 583.224  Positive charged surface: 206.6  Negative charged surface: 376.624  Volume: 315.25
  Hydrophobic surface: 466.354  Hydrophilic surface: 116.87
 
 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.