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NCID-ZINC04404381

 MMsINC code: MMs02385150
Type: Neutral
Formula: C15H15BrO4S2
SMILES:   BrC(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H15BrO4S2/c16-13(11-21(17,18)14-7-3-1-4-8-14)12-22(19,20)15-9-5-2-6-10-15/h1-10,13H,11-12H2

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Potential Energy
Epot(MMFF94)=57.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.317 g/mol  logS: -4.55413  SlogP: 3.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837943  Sterimol/B1: 2.88919  Sterimol/B2: 2.96103  Sterimol/B3: 5.27752
  Sterimol/B4: 6.0177  Sterimol/L: 16.9829 
 
 Surface and Volume Properties
  Accessible surface: 565.865  Positive charged surface: 242.544  Negative charged surface: 323.321  Volume: 309.375
  Hydrophobic surface: 417.884  Hydrophilic surface: 147.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.