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


OTAVA-ZINC00942884

 MMsINC code: MMs02556943
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C19H20BrNO4S/c1-2-24-19(23)17-12-7-3-6-10-15(12)26-18(17)21-16(22)11-25-14-9-5-4-8-13(14)20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)

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)=92.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.28484  SlogP: 4.58354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261252  Sterimol/B1: 2.09948  Sterimol/B2: 2.52406  Sterimol/B3: 4.66987
  Sterimol/B4: 10.3888  Sterimol/L: 18.4288 
 
 Surface and Volume Properties
  Accessible surface: 675.218  Positive charged surface: 393.047  Negative charged surface: 282.171  Volume: 363.75
  Hydrophobic surface: 580.058  Hydrophilic surface: 95.16
 
 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.