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ASINEX-ZINC00797211

 MMsINC code: MMs00168260
Type: Ionized
Formula: C20H14BrN2O5S-
SMILES:   Brc1ccc(cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1)C(=O)[O-]
InChI:   InChI=1/C20H15BrN2O5S/c21-17-11-6-14(20(25)26)12-18(17)29(27,28)23-16-9-7-15(8-10-16)22-19(24)13-4-2-1-3-5-13/h1-12,23H,(H,22,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=53.6192 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: 0.098021  Sterimol/B1: 4.1855  Sterimol/B2: 4.75687  Sterimol/B3: 5.29607
  Sterimol/B4: 5.81572  Sterimol/L: 16.7946 
 
 Surface and Volume Properties
  Accessible surface: 647.029  Positive charged surface: 261.781  Negative charged surface: 385.248  Volume: 374.75
  Hydrophobic surface: 442.787  Hydrophilic surface: 204.242
 
 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:


MMs00168259
ASINEX-ZINC00797211