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


ENAMINE-ZINC03437211

 MMsINC code: MMs01441427
Type: Neutral
Formula: C20H21BrN2O5S
SMILES:   Brc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C20H21BrN2O5S/c21-16-6-8-17(9-7-16)22-19(24)14-28-20(25)15-4-10-18(11-5-15)29(26,27)23-12-2-1-3-13-23/h4-11H,1-3,12-14H2,(H,22,24)

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)=75.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.367 g/mol  logS: -5.52114  SlogP: 3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262672  Sterimol/B1: 2.46907  Sterimol/B2: 3.72444  Sterimol/B3: 4.23573
  Sterimol/B4: 8.10816  Sterimol/L: 21.7856 
 
 Surface and Volume Properties
  Accessible surface: 710.486  Positive charged surface: 382.542  Negative charged surface: 327.944  Volume: 391.125
  Hydrophobic surface: 574.73  Hydrophilic surface: 135.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.