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PUBCHEM-ZINC04289796

 MMsINC code: MMs03111864
Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2c(CCCC2)c1C(OC)=O
InChI:   InChI=1/C18H18BrNO4S/c1-23-18(22)16-11-6-2-5-9-14(11)25-17(16)20-15(21)10-24-13-8-4-3-7-12(13)19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=94.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.95763  SlogP: 4.19344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161672  Sterimol/B1: 2.02066  Sterimol/B2: 2.46882  Sterimol/B3: 3.69095
  Sterimol/B4: 9.89966  Sterimol/L: 18.4717 
 
 Surface and Volume Properties
  Accessible surface: 645.129  Positive charged surface: 379.782  Negative charged surface: 265.348  Volume: 346.5
  Hydrophobic surface: 573.279  Hydrophilic surface: 71.85
 
 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.