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NCID-ZINC01737490

 MMsINC code: MMs02358445
Type: Neutral
Formula: C8H7BrO4S
SMILES:   Brc1ccc(cc1)C(=O)CS(O)(=O)=O
InChI:   InChI=1/C8H7BrO4S/c9-7-3-1-6(2-4-7)8(10)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=15.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.11 g/mol  logS: -2.80073  SlogP: 0.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026052  Sterimol/B1: 2.52024  Sterimol/B2: 3.04632  Sterimol/B3: 3.04781
  Sterimol/B4: 5.18228  Sterimol/L: 14.0139 
 
 Surface and Volume Properties
  Accessible surface: 405.952  Positive charged surface: 145.396  Negative charged surface: 260.556  Volume: 191.375
  Hydrophobic surface: 256.951  Hydrophilic surface: 149.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02358446
NCID-ZINC01737490