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NCID-ZINC01725347

 MMsINC code: MMs02349195
Type: Neutral
Formula: C13H17BrO4S
SMILES:   Brc1ccc(OC2CCCCC2OS(=O)(=O)C)cc1
InChI:   InChI=1/C13H17BrO4S/c1-19(15,16)18-13-5-3-2-4-12(13)17-11-8-6-10(14)7-9-11/h6-9,12-13H,2-5H2,1H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=60.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.245 g/mol  logS: -3.8473  SlogP: 3.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918444  Sterimol/B1: 2.41216  Sterimol/B2: 3.18729  Sterimol/B3: 3.46545
  Sterimol/B4: 8.07108  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 508.331  Positive charged surface: 243.019  Negative charged surface: 265.312  Volume: 274.5
  Hydrophobic surface: 437.75  Hydrophilic surface: 70.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.