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CHEMBRIDGE-ZINC04184800

 MMsINC code: MMs00765209
Type: Neutral
Formula: C18H11BrO4S
SMILES:   Brc1cc(C(=O)\C=C\c2sccc2)c(OC(=O)c2occc2)cc1
InChI:   InChI=1/C18H11BrO4S/c19-12-5-8-16(23-18(21)17-4-1-9-22-17)14(11-12)15(20)7-6-13-3-2-10-24-13/h1-11H/b7-6+

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Potential Energy
Epot(MMFF94)=87.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.252 g/mol  logS: -6.7262  SlogP: 5.2189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337956  Sterimol/B1: 2.28701  Sterimol/B2: 3.20859  Sterimol/B3: 3.58953
  Sterimol/B4: 10.7336  Sterimol/L: 15.8797 
 
 Surface and Volume Properties
  Accessible surface: 608.393  Positive charged surface: 215.787  Negative charged surface: 392.606  Volume: 320.875
  Hydrophobic surface: 546.494  Hydrophilic surface: 61.899
 
 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.