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


CHEMDIV-ZINC06797863

 MMsINC code: MMs01026370
Type: Neutral
Formula: C14H14BrNO2S
SMILES:   Brc1ccc(NCc2sc(cc2C)C(O)=O)cc1C
InChI:   InChI=1/C14H14BrNO2S/c1-8-5-10(3-4-11(8)15)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)

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)=49.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.241 g/mol  logS: -4.28956  SlogP: 4.70414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909776  Sterimol/B1: 2.37913  Sterimol/B2: 2.95508  Sterimol/B3: 4.49908
  Sterimol/B4: 5.94302  Sterimol/L: 16.706 
 
 Surface and Volume Properties
  Accessible surface: 531.612  Positive charged surface: 245.245  Negative charged surface: 286.367  Volume: 276.375
  Hydrophobic surface: 413.617  Hydrophilic surface: 117.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01026371
CHEMDIV-ZINC06797863