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PUBCHEM-ZINC05762672

 MMsINC code: MMs03376077
Type: Neutral
Formula: C8H10BrNO4S
SMILES:   BrC1C2S(=O)C(C)(C)C(N2C1=O)C(O)=O
InChI:   InChI=1/C8H10BrNO4S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)15(8)14/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=90.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.141 g/mol  logS: -1.83997  SlogP: 0.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291755  Sterimol/B1: 2.43254  Sterimol/B2: 2.69061  Sterimol/B3: 4.66142
  Sterimol/B4: 5.34591  Sterimol/L: 10.942 
 
 Surface and Volume Properties
  Accessible surface: 406.72  Positive charged surface: 157.584  Negative charged surface: 224.715  Volume: 204.75
  Hydrophobic surface: 131.499  Hydrophilic surface: 275.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03376078
PUBCHEM-ZINC05762672