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


IBS-ZINC02445730

 MMsINC code: MMs01866931
Type: Neutral
Formula: C17H15BrN2O4S3
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(ccc3)C)cc2)cc1
InChI:   InChI=1/C17H15BrN2O4S3/c1-12-3-2-4-14(11-12)20-26(21,22)15-7-5-13(6-8-15)19-27(23,24)17-10-9-16(18)25-17/h2-11,19-20H,1H3

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)=54.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.419 g/mol  logS: -6.54914  SlogP: 4.42062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128881  Sterimol/B1: 3.37574  Sterimol/B2: 3.69366  Sterimol/B3: 5.18034
  Sterimol/B4: 7.2856  Sterimol/L: 17.9697 
 
 Surface and Volume Properties
  Accessible surface: 654.666  Positive charged surface: 263.916  Negative charged surface: 390.751  Volume: 368.75
  Hydrophobic surface: 491.85  Hydrophilic surface: 162.816
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.