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NCID-ZINC01562046

 MMsINC code: MMs02224106
Type: Neutral
Formula: C16H17BrO3S
SMILES:   Brc1ccc(S(Oc2cc(ccc2CCC)C)(=O)=O)cc1
InChI:   InChI=1/C16H17BrO3S/c1-3-4-13-6-5-12(2)11-16(13)20-21(18,19)15-9-7-14(17)8-10-15/h5-11H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=69.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.279 g/mol  logS: -6.23743  SlogP: 4.47769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085727  Sterimol/B1: 2.99768  Sterimol/B2: 3.62228  Sterimol/B3: 3.62901
  Sterimol/B4: 7.18968  Sterimol/L: 15.6685 
 
 Surface and Volume Properties
  Accessible surface: 543.182  Positive charged surface: 254.678  Negative charged surface: 288.505  Volume: 303.875
  Hydrophobic surface: 461.834  Hydrophilic surface: 81.348
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.