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CHEMBRIDGE-ZINC00709115

 MMsINC code: MMs00641496
Type: Neutral
Formula: C18H13BrO4S
SMILES:   Brc1ccccc1C(Oc1c2c(sc1C(OCC)=O)cccc2)=O
InChI:   InChI=1/C18H13BrO4S/c1-2-22-18(21)16-15(12-8-4-6-10-14(12)24-16)23-17(20)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3

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Potential Energy
Epot(MMFF94)=84.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.268 g/mol  logS: -6.95162  SlogP: 5.0597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096793  Sterimol/B1: 2.57083  Sterimol/B2: 3.89014  Sterimol/B3: 5.11467
  Sterimol/B4: 11.5262  Sterimol/L: 14.0886 
 
 Surface and Volume Properties
  Accessible surface: 606.5  Positive charged surface: 292.231  Negative charged surface: 310.167  Volume: 324.75
  Hydrophobic surface: 547.664  Hydrophilic surface: 58.836
 
 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.