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


PUBCHEM-ZINC01916464

 MMsINC code: MMs02829748
Type: Neutral
Formula: C25H26BrNO4S
SMILES:   Brc1ccc(cc1)-c1csc(NC(=O)COc2cc(C)c(cc2)C(C)C)c1C(OCC)=O
InChI:   InChI=1/C25H26BrNO4S/c1-5-30-25(29)23-21(17-6-8-18(26)9-7-17)14-32-24(23)27-22(28)13-31-19-10-11-20(15(2)3)16(4)12-19/h6-12,14-15H,5,13H2,1-4H3,(H,27,28)

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)=121.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.456 g/mol  logS: -9.60069  SlogP: 6.80362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290694  Sterimol/B1: 2.08963  Sterimol/B2: 2.52879  Sterimol/B3: 5.1291
  Sterimol/B4: 9.06973  Sterimol/L: 23.1235 
 
 Surface and Volume Properties
  Accessible surface: 806.951  Positive charged surface: 431.663  Negative charged surface: 375.288  Volume: 452
  Hydrophobic surface: 672.639  Hydrophilic surface: 134.312
 
 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.