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CHEMBLOCK-ZINC04654004

 MMsINC code: MMs00568230
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NCC(CC(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18-11-13(10-16(19)20)12-4-2-1-3-5-12/h1-9,13,18H,10-11H2,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -3.89494  SlogP: 2.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122835  Sterimol/B1: 2.39226  Sterimol/B2: 3.86706  Sterimol/B3: 3.92348
  Sterimol/B4: 7.82716  Sterimol/L: 14.7952 
 
 Surface and Volume Properties
  Accessible surface: 585.574  Positive charged surface: 264.153  Negative charged surface: 321.422  Volume: 318.125
  Hydrophobic surface: 422.967  Hydrophilic surface: 162.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00568231
CHEMBLOCK-ZINC04654004