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


ENAMINE-ZINC03573963

 MMsINC code: MMs01515077
Type: Neutral
Formula: C18H20BrN3O4S
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)c(O)cc1
InChI:   InChI=1/C18H20BrN3O4S/c1-3-22(4-2)27(25,26)16-7-5-6-13(11-16)18(24)21-20-12-14-10-15(19)8-9-17(14)23/h5-12,23H,3-4H2,1-2H3,(H,21,24)/b20-12+

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)=83.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.345 g/mol  logS: -4.83457  SlogP: 2.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300162  Sterimol/B1: 2.40758  Sterimol/B2: 2.51256  Sterimol/B3: 5.32827
  Sterimol/B4: 7.42562  Sterimol/L: 21.204 
 
 Surface and Volume Properties
  Accessible surface: 670.774  Positive charged surface: 346.609  Negative charged surface: 324.165  Volume: 375.625
  Hydrophobic surface: 471.215  Hydrophilic surface: 199.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.