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PUBCHEM-ZINC00729986

MMsINC code: MMs02733814

Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc3c(CCC3)c2C(OCC)=O)ccc1
InChI:   InChI=1/C18H18BrNO4S/c1-2-23-18(22)16-13-7-4-8-14(13)25-17(16)20-15(21)10-24-12-6-3-5-11(19)9-12/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=106.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.76962  SlogP: 4.19344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263249  Sterimol/B1: 2.10806  Sterimol/B2: 2.52491  Sterimol/B3: 4.69272
  Sterimol/B4: 9.7437  Sterimol/L: 17.937 
 
 Surface and Volume Properties
  Accessible surface: 672.091  Positive charged surface: 375.949  Negative charged surface: 296.142  Volume: 348.875
  Hydrophobic surface: 569.854  Hydrophilic surface: 102.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.