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


ENAMINE-ZINC07109705

 MMsINC code: MMs01722493
Type: Neutral
Formula: C15H15BrN2O2S
SMILES:   Brc1ccccc1\C=N\NS(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C15H15BrN2O2S/c1-11-7-8-12(2)15(9-11)21(19,20)18-17-10-13-5-3-4-6-14(13)16/h3-10,18H,1-2H3/b17-10+

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)=105.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.267 g/mol  logS: -5.23742  SlogP: 3.37834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139677  Sterimol/B1: 2.06493  Sterimol/B2: 4.26178  Sterimol/B3: 4.53662
  Sterimol/B4: 7.66389  Sterimol/L: 13.2609 
 
 Surface and Volume Properties
  Accessible surface: 525.299  Positive charged surface: 267.55  Negative charged surface: 257.748  Volume: 297.375
  Hydrophobic surface: 434.329  Hydrophilic surface: 90.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.