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


ASINEX-ZINC00726176

 MMsINC code: MMs00154149
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc3c(CCC3)c2C(OCC)=O)cc1C
InChI:   InChI=1/C19H20BrNO4S/c1-3-24-19(23)17-13-5-4-6-15(13)26-18(17)21-16(22)10-25-12-7-8-14(20)11(2)9-12/h7-9H,3-6,10H2,1-2H3,(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)=115.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -5.93009  SlogP: 4.50186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230171  Sterimol/B1: 2.09115  Sterimol/B2: 2.51969  Sterimol/B3: 4.73582
  Sterimol/B4: 9.83769  Sterimol/L: 19.0858 
 
 Surface and Volume Properties
  Accessible surface: 693.819  Positive charged surface: 401.613  Negative charged surface: 292.206  Volume: 362.625
  Hydrophobic surface: 591.581  Hydrophilic surface: 102.238
 
 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.