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PUBCHEM-ZINC03648346

 MMsINC code: MMs03033437
Type: Neutral
Formula: C24H17BrN2O4S
SMILES:   Brc1ccc(N(C(=O)c2ccccc2)C(=S)OCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.38 g/mol  logS: -8.40087  SlogP: 4.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140922  Sterimol/B1: 3.37536  Sterimol/B2: 5.20091  Sterimol/B3: 5.52708
  Sterimol/B4: 7.10813  Sterimol/L: 16.0772 
 
 Surface and Volume Properties
  Accessible surface: 668.832  Positive charged surface: 321.887  Negative charged surface: 346.944  Volume: 414.875
  Hydrophobic surface: 534.585  Hydrophilic surface: 134.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.