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MDPI-ZINC04268065

 MMsINC code: MMs02186362
Type: Neutral
Formula: C16H10Br2N2O8S2
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)

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Potential Energy
Epot(MMFF94)=50.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.202 g/mol  logS: -6.87514  SlogP: 3.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150531  Sterimol/B1: 3.37172  Sterimol/B2: 4.29481  Sterimol/B3: 5.26021
  Sterimol/B4: 6.72151  Sterimol/L: 18.415 
 
 Surface and Volume Properties
  Accessible surface: 648.296  Positive charged surface: 210.414  Negative charged surface: 432.565  Volume: 370
  Hydrophobic surface: 401.834  Hydrophilic surface: 246.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs02186363
MDPI-ZINC04268065