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PUBCHEM-ZINC06372584

 MMsINC code: MMs03690419
Type: Neutral
Formula: C16H13BrO5S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)\C=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C16H13BrO5S/c1-21-13-8-10(2-4-11(13)18)3-7-16(20)22-9-12(19)14-5-6-15(17)23-14/h2-8,18H,9H2,1H3/b7-3-

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Potential Energy
Epot(MMFF94)=101.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.245 g/mol  logS: -5.26843  SlogP: 3.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516587  Sterimol/B1: 2.24001  Sterimol/B2: 5.31031  Sterimol/B3: 5.33257
  Sterimol/B4: 5.41223  Sterimol/L: 17.6683 
 
 Surface and Volume Properties
  Accessible surface: 604.696  Positive charged surface: 301.801  Negative charged surface: 302.895  Volume: 309.875
  Hydrophobic surface: 485.168  Hydrophilic surface: 119.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.