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ENAMINE-ZINC03288886

 MMsINC code: MMs01352059
Type: Ionized
Formula: C13H8Br2NO4S-
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H9Br2NO4S/c14-9-3-6-11(15)12(7-9)21(19,20)16-10-4-1-8(2-5-10)13(17)18/h1-7,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.084 g/mol  logS: -5.45735  SlogP: 2.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312762  Sterimol/B1: 3.21347  Sterimol/B2: 4.40867  Sterimol/B3: 5.50357
  Sterimol/B4: 6.00473  Sterimol/L: 11.5976 
 
 Surface and Volume Properties
  Accessible surface: 514.931  Positive charged surface: 144.642  Negative charged surface: 370.289  Volume: 290.875
  Hydrophobic surface: 351.481  Hydrophilic surface: 163.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01352058
ENAMINE-ZINC03288886