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


OTAVA-ZINC00944078

 MMsINC code: MMs02557012
Type: Neutral
Formula: C19H16BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)C)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C19H16BrNO4S/c1-11-5-7-13(8-6-11)26(23,24)21-12-9-14-18-16(22)3-2-4-17(18)25-19(14)15(20)10-12/h5-10,21H,2-4H2,1H3

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)=47.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.31 g/mol  logS: -6.78175  SlogP: 4.82349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144097  Sterimol/B1: 2.05202  Sterimol/B2: 3.56502  Sterimol/B3: 4.45727
  Sterimol/B4: 10.1705  Sterimol/L: 13.1218 
 
 Surface and Volume Properties
  Accessible surface: 606.626  Positive charged surface: 304.842  Negative charged surface: 297.79  Volume: 342.375
  Hydrophobic surface: 484.494  Hydrophilic surface: 122.132
 
 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.