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


OTAVA-ZINC06142528

 MMsINC code: MMs02605424
Type: Neutral
Formula: C22H18BrNOS
SMILES:   Brc1ccc(cc1)C1=Nc2c(SC(C1)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H18BrNOS/c1-25-18-12-8-16(9-13-18)22-14-20(15-6-10-17(23)11-7-15)24-19-4-2-3-5-21(19)26-22/h2-13,22H,14H2,1H3/t22-/m0/s1

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)=127.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.362 g/mol  logS: -7.56925  SlogP: 6.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609548  Sterimol/B1: 2.71301  Sterimol/B2: 4.70963  Sterimol/B3: 7.38339
  Sterimol/B4: 7.93129  Sterimol/L: 15.963 
 
 Surface and Volume Properties
  Accessible surface: 642.552  Positive charged surface: 325.753  Negative charged surface: 316.799  Volume: 366.875
  Hydrophobic surface: 601.421  Hydrophilic surface: 41.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.