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PUBCHEM-ZINC01007740

 MMsINC code: MMs02755628
Type: Neutral
Formula: C14H14BrNO4S
SMILES:   Brc1cc(cc(OCC)c1O)\C=C/1\SC(=O)N(CC)C\1=O
InChI:   InChI=1/C14H14BrNO4S/c1-3-16-13(18)11(21-14(16)19)7-8-5-9(15)12(17)10(6-8)20-4-2/h5-7,17H,3-4H2,1-2H3/b11-7-

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Potential Energy
Epot(MMFF94)=64.6692 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: 0.0250218  Sterimol/B1: 2.39102  Sterimol/B2: 3.20974  Sterimol/B3: 3.63811
  Sterimol/B4: 7.8407  Sterimol/L: 16.2861 
 
 Surface and Volume Properties
  Accessible surface: 562.224  Positive charged surface: 293.466  Negative charged surface: 268.758  Volume: 291.25
  Hydrophobic surface: 365.223  Hydrophilic surface: 197.001
 
 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.