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


ENAMINE-ZINC01471324

 MMsINC code: MMs01241680
Type: Neutral
Formula: C23H21BrN2O2S2
SMILES:   Brc1ccc(nc1)N(C(=O)c1sc2CCCCc2c1)C(=O)c1sc2CCCCc2c1
InChI:   InChI=1/C23H21BrN2O2S2/c24-16-9-10-21(25-13-16)26(22(27)19-11-14-5-1-3-7-17(14)29-19)23(28)20-12-15-6-2-4-8-18(15)30-20/h9-13H,1-8H2

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)=142.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.469 g/mol  logS: -7.33856  SlogP: 6.21178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309923  Sterimol/B1: 2.49911  Sterimol/B2: 4.66059  Sterimol/B3: 4.84128
  Sterimol/B4: 7.14584  Sterimol/L: 19.1184 
 
 Surface and Volume Properties
  Accessible surface: 682.28  Positive charged surface: 426.853  Negative charged surface: 255.427  Volume: 411.375
  Hydrophobic surface: 606.984  Hydrophilic surface: 75.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.