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CHEMBRIDGE-ZINC02814554

 MMsINC code: MMs00717791
Type: Neutral
Formula: C16H18BrNO4S
SMILES:   Brc1cc(\C=C/2\SC(=O)N(CCCC)C\2=O)c(O)c(OCC)c1
InChI:   InChI=1/C16H18BrNO4S/c1-3-5-6-18-15(20)13(23-16(18)21)8-10-7-11(17)9-12(14(10)19)22-4-2/h7-9,19H,3-6H2,1-2H3/b13-8-

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Potential Energy
Epot(MMFF94)=65.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.293 g/mol  logS: -5.1349  SlogP: 4.3898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275423  Sterimol/B1: 2.41626  Sterimol/B2: 2.57499  Sterimol/B3: 4.34708
  Sterimol/B4: 7.33426  Sterimol/L: 19.7231 
 
 Surface and Volume Properties
  Accessible surface: 615.554  Positive charged surface: 341.949  Negative charged surface: 273.605  Volume: 326.125
  Hydrophobic surface: 421.91  Hydrophilic surface: 193.644
 
 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.