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MDPI-ZINC03845156

 MMsINC code: MMs02178445
Type: Neutral
Formula: C10H7BrO4S
SMILES:   Brc1cc2c(cc(O)cc2S(O)(=O)=O)cc1
InChI:   InChI=1/C10H7BrO4S/c11-7-2-1-6-3-8(12)5-10(9(6)4-7)16(13,14)15/h1-5,12H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=36.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.132 g/mol  logS: -4.04127  SlogP: 1.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339615  Sterimol/B1: 2.34246  Sterimol/B2: 3.41228  Sterimol/B3: 4.15465
  Sterimol/B4: 6.18621  Sterimol/L: 10.8513 
 
 Surface and Volume Properties
  Accessible surface: 421.814  Positive charged surface: 145.428  Negative charged surface: 265.315  Volume: 208
  Hydrophobic surface: 258.466  Hydrophilic surface: 163.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02178446
MDPI-ZINC03845156