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


CHEMDIV-ZINC01807817

 MMsINC code: MMs00868678
Type: Neutral
Formula: C21H24BrNO4S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1sc2CC(CCc2c1C(OCC)=O)C)C
InChI:   InChI=1/C21H24BrNO4S/c1-4-26-21(25)19-14-7-5-13(3)10-17(14)28-20(19)23-18(24)11-27-16-8-6-12(2)9-15(16)22/h6,8-9,13H,4-5,7,10-11H2,1-3H3,(H,23,24)/t13-/m1/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)=99.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.396 g/mol  logS: -7.27398  SlogP: 5.13796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020391  Sterimol/B1: 2.10349  Sterimol/B2: 2.52728  Sterimol/B3: 4.70577
  Sterimol/B4: 11.0772  Sterimol/L: 20.3446 
 
 Surface and Volume Properties
  Accessible surface: 730.606  Positive charged surface: 434.387  Negative charged surface: 296.22  Volume: 398.5
  Hydrophobic surface: 616.713  Hydrophilic surface: 113.893
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.