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CHEMBRIDGE-ZINC00955232

 MMsINC code: MMs00648370
Type: Neutral
Formula: C19H17BrO4S
SMILES:   Brc1ccc(SC=2C(=O)CC(CC=2OC(=O)c2occc2)(C)C)cc1
InChI:   InChI=1/C19H17BrO4S/c1-19(2)10-14(21)17(25-13-7-5-12(20)6-8-13)16(11-19)24-18(22)15-4-3-9-23-15/h3-9H,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.311 g/mol  logS: -7.44594  SlogP: 5.5919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169907  Sterimol/B1: 3.00486  Sterimol/B2: 4.94447  Sterimol/B3: 5.38644
  Sterimol/B4: 8.56888  Sterimol/L: 13.0869 
 
 Surface and Volume Properties
  Accessible surface: 617.866  Positive charged surface: 272.09  Negative charged surface: 345.776  Volume: 346.25
  Hydrophobic surface: 491.622  Hydrophilic surface: 126.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.