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


OTAVA-ZINC06142492

 MMsINC code: MMs02605394
Type: Neutral
Formula: C22H18BrNO5S
SMILES:   Brc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc2c1oc(C)c2C(OCC)=O
InChI:   InChI=1/C22H18BrNO5S/c1-3-28-22(25)20-13(2)29-21-18(20)11-16(12-19(21)23)24-30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-12,24H,3H2,1-2H3

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)=70.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.358 g/mol  logS: -8.48265  SlogP: 5.63442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217055  Sterimol/B1: 3.26152  Sterimol/B2: 3.82166  Sterimol/B3: 6.75991
  Sterimol/B4: 9.66546  Sterimol/L: 15.3452 
 
 Surface and Volume Properties
  Accessible surface: 707.061  Positive charged surface: 327.737  Negative charged surface: 363.194  Volume: 394
  Hydrophobic surface: 565.161  Hydrophilic surface: 141.9
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.