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PUBCHEM-ZINC04472324

 MMsINC code: MMs03123878
Type: Neutral
Formula: C14H14BrNO4S
SMILES:   Brc1cc(O)c(OCC)cc1\C=C\1/SC(=O)N(CC)C/1=O
InChI:   InChI=1/C14H14BrNO4S/c1-3-16-13(18)12(21-14(16)19)6-8-5-11(20-4-2)10(17)7-9(8)15/h5-7,17H,3-4H2,1-2H3/b12-6+

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Potential Energy
Epot(MMFF94)=50.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.239 g/mol  logS: -4.41791  SlogP: 3.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150925  Sterimol/B1: 2.06924  Sterimol/B2: 5.05904  Sterimol/B3: 5.90013
  Sterimol/B4: 7.42439  Sterimol/L: 13.0929 
 
 Surface and Volume Properties
  Accessible surface: 543.561  Positive charged surface: 276.927  Negative charged surface: 266.634  Volume: 288.125
  Hydrophobic surface: 340.958  Hydrophilic surface: 202.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.