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


CHEMSTAR-ZINC01312077

 MMsINC code: MMs01078274
Type: Neutral
Formula: C23H21Br2N3O3S
SMILES:   Brc1cc(Br)cc(C(=O)Nc2ccc(N3CCN(CC3)C(=O)c3sccc3)cc2)c1OC
InChI:   InChI=1/C23H21Br2N3O3S/c1-31-21-18(13-15(24)14-19(21)25)22(29)26-16-4-6-17(7-5-16)27-8-10-28(11-9-27)23(30)20-3-2-12-32-20/h2-7,12-14H,8-11H2,1H3,(H,26,29)

Download   format file 
Drug Similarity  |  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)=220.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.313 g/mol  logS: -7.30343  SlogP: 5.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286677  Sterimol/B1: 2.38336  Sterimol/B2: 2.9653  Sterimol/B3: 4.21037
  Sterimol/B4: 8.05319  Sterimol/L: 21.3747 
 
 Surface and Volume Properties
  Accessible surface: 763.055  Positive charged surface: 371.484  Negative charged surface: 391.571  Volume: 445.5
  Hydrophobic surface: 687.527  Hydrophilic surface: 75.528
 
 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: 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.