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


CHEMSTAR-ZINC02594857

 MMsINC code: MMs01081729
Type: Neutral
Formula: C25H25BrN4O3S2
SMILES:   Brc1cc(ccc1OCC)C(=O)NC(=S)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C25H25BrN4O3S2/c1-2-33-21-10-5-17(16-20(21)26)23(31)28-25(34)27-18-6-8-19(9-7-18)29-11-13-30(14-12-29)24(32)22-4-3-15-35-22/h3-10,15-16H,2,11-14H2,1H3,(H2,27,28,31,34)

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)=266.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.536 g/mol  logS: -8.00374  SlogP: 4.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166063  Sterimol/B1: 3.24021  Sterimol/B2: 4.24655  Sterimol/B3: 4.79468
  Sterimol/B4: 5.78292  Sterimol/L: 26.2007 
 
 Surface and Volume Properties
  Accessible surface: 830.338  Positive charged surface: 445.615  Negative charged surface: 384.723  Volume: 479.75
  Hydrophobic surface: 651.395  Hydrophilic surface: 178.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.