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MDPI-ZINC04268065

 MMsINC code: MMs02186363
Type: Ionized
Formula: C16H8Br2N2O8S2-2
SMILES:   Brc1cc2c([nH]c(-c3[nH]c4c(cc(Br)cc4)c3OS(=O)(=O)[O-])c2OS(=O
)(=O)[O-])cc1
InChI:   InChI=1/C16H10Br2N2O8S2/c17-7-1-3-11-9(5-7)15(27-29(21,22)23)13(19-11)14-16(28-30(24,25)26)10-6-8(18)2-4-12(10)20-14/h1-6,19-20H,(H,21,22,23)(H,24,25,26)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.186 g/mol  logS: -7.01818  SlogP: 3.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246204  Sterimol/B1: 2.37577  Sterimol/B2: 3.70173  Sterimol/B3: 4.73547
  Sterimol/B4: 7.9611  Sterimol/L: 18.6039 
 
 Surface and Volume Properties
  Accessible surface: 653.818  Positive charged surface: 136.355  Negative charged surface: 507.687  Volume: 367
  Hydrophobic surface: 422.93  Hydrophilic surface: 230.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  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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MMs02186362
MDPI-ZINC04268065