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PUBCHEM-ZINC02919075

 MMsINC code: MMs02959508
Type: Neutral
Formula: C23H17BrO3S
SMILES:   Brc1cc(cc(OC)c1OCc1ccccc1)\C=C\1/Sc2c(cccc2)C/1=O
InChI:   InChI=1/C23H17BrO3S/c1-26-19-12-16(13-21-22(25)17-9-5-6-10-20(17)28-21)11-18(24)23(19)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3/b21-13-

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Potential Energy
Epot(MMFF94)=143.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.356 g/mol  logS: -7.56264  SlogP: 6.6326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119932  Sterimol/B1: 2.07028  Sterimol/B2: 2.29077  Sterimol/B3: 3.46763
  Sterimol/B4: 9.13727  Sterimol/L: 20.3843 
 
 Surface and Volume Properties
  Accessible surface: 670.457  Positive charged surface: 348.894  Negative charged surface: 321.562  Volume: 381
  Hydrophobic surface: 593.263  Hydrophilic surface: 77.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.