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


ENAMINE-ZINC03326614

 MMsINC code: MMs01373646
Type: Neutral
Formula: C30H26BrN3O2S
SMILES:   Brc1ccc(cc1)-c1nn(cc1CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)-c1cc
ccc1
InChI:   InChI=1/C30H26BrN3O2S/c1-23-12-18-29(19-13-23)37(35,36)33(20-24-8-4-2-5-9-24)21-26-22-34(28-10-6-3-7-11-28)32-30(26)25-14-16-27(31)17-15-25/h2-19,22H,20-21H2,1H3

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)=96.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.527 g/mol  logS: -8.94764  SlogP: 7.53412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224286  Sterimol/B1: 2.8616  Sterimol/B2: 4.25456  Sterimol/B3: 6.67708
  Sterimol/B4: 10.7217  Sterimol/L: 16.0647 
 
 Surface and Volume Properties
  Accessible surface: 783.66  Positive charged surface: 371.85  Negative charged surface: 411.81  Volume: 506.625
  Hydrophobic surface: 716.598  Hydrophilic surface: 67.062
 
 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.