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PUBCHEM-ZINC02850466

 MMsINC code: MMs02937905
Type: Ionized
Formula: C20H14BrN2O5S-
SMILES:   Brc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)Nc2ccccc2C(=O)[O-])ccc1
InChI:   InChI=1/C20H15BrN2O5S/c21-14-6-4-7-15(12-14)23-29(27,28)16-8-3-5-13(11-16)19(24)22-18-10-2-1-9-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.311 g/mol  logS: -6.33695  SlogP: 2.8657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125345  Sterimol/B1: 3.36825  Sterimol/B2: 5.15398  Sterimol/B3: 5.24298
  Sterimol/B4: 5.5363  Sterimol/L: 17.848 
 
 Surface and Volume Properties
  Accessible surface: 648.668  Positive charged surface: 257.848  Negative charged surface: 390.82  Volume: 375.125
  Hydrophobic surface: 457.456  Hydrophilic surface: 191.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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
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Parent related molecule:


MMs02937904
PUBCHEM-ZINC02850466