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


PUBCHEM-ZINC05042221

 MMsINC code: MMs03192264
Type: Neutral
Formula: C13H13BrN2O2S
SMILES:   Brc1cc(OCCSC=2NC(=O)C=C(N=2)C)ccc1
InChI:   InChI=1/C13H13BrN2O2S/c1-9-7-12(17)16-13(15-9)19-6-5-18-11-4-2-3-10(14)8-11/h2-4,7-8H,5-6H2,1H3,(H,15,16,17)

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)=16.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.229 g/mol  logS: -4.95571  SlogP: 2.9507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817841  Sterimol/B1: 1.969  Sterimol/B2: 2.37598  Sterimol/B3: 2.51286
  Sterimol/B4: 7.14233  Sterimol/L: 16.5855 
 
 Surface and Volume Properties
  Accessible surface: 541.676  Positive charged surface: 265.731  Negative charged surface: 275.945  Volume: 271.75
  Hydrophobic surface: 413.08  Hydrophilic surface: 128.596
 
 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.