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


PUBCHEM-ZINC00943085

 MMsINC code: MMs02743967
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2CC(CCc2c1C(OC)=O)C
InChI:   InChI=1/C19H20BrNO4S/c1-11-7-8-12-15(9-11)26-18(17(12)19(23)24-2)21-16(22)10-25-14-6-4-3-5-13(14)20/h3-6,11H,7-10H2,1-2H3,(H,21,22)/t11-/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)=99.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.47285  SlogP: 4.43944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163659  Sterimol/B1: 2.76813  Sterimol/B2: 3.42583  Sterimol/B3: 3.62925
  Sterimol/B4: 8.81138  Sterimol/L: 19.4663 
 
 Surface and Volume Properties
  Accessible surface: 666.846  Positive charged surface: 397.84  Negative charged surface: 269.005  Volume: 362.75
  Hydrophobic surface: 575.02  Hydrophilic surface: 91.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.