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PUBCHEM-ZINC01781845

 MMsINC code: MMs02820692
Type: Neutral
Formula: C17H18BrNO5S2
SMILES:   Brc1cc(cc(OC)c1OC)\C=C/1\SC(=S)N(CC(OCCC)=O)C\1=O
InChI:   InChI=1/C17H18BrNO5S2/c1-4-5-24-14(20)9-19-16(21)13(26-17(19)25)8-10-6-11(18)15(23-3)12(7-10)22-2/h6-8H,4-5,9H2,1-3H3/b13-8-

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Potential Energy
Epot(MMFF94)=98.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.369 g/mol  logS: -6.36625  SlogP: 3.6207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262618  Sterimol/B1: 2.49304  Sterimol/B2: 4.08456  Sterimol/B3: 4.57542
  Sterimol/B4: 7.05032  Sterimol/L: 20.916 
 
 Surface and Volume Properties
  Accessible surface: 682.298  Positive charged surface: 393.38  Negative charged surface: 288.918  Volume: 367.375
  Hydrophobic surface: 479.935  Hydrophilic surface: 202.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.