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


IBS-ZINC02371708

 MMsINC code: MMs01846027
Type: Neutral
Formula: C14H9Br2NOS
SMILES:   Brc1cc(cc(Br)c1O)-c1sc2cc(ccc2n1)C
InChI:   InChI=1/C14H9Br2NOS/c1-7-2-3-11-12(4-7)19-14(17-11)8-5-9(15)13(18)10(16)6-8/h2-6,18H,1H3

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)=58.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.106 g/mol  logS: -7.0484  SlogP: 5.50232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497514  Sterimol/B1: 2.11584  Sterimol/B2: 2.5074  Sterimol/B3: 4.45924
  Sterimol/B4: 5.54971  Sterimol/L: 15.68 
 
 Surface and Volume Properties
  Accessible surface: 532.368  Positive charged surface: 196.325  Negative charged surface: 336.043  Volume: 280.5
  Hydrophobic surface: 473.077  Hydrophilic surface: 59.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.