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PUBCHEM-ZINC05592421

 MMsINC code: MMs03316537
Type: Neutral
Formula: C17H20BrNO4S
SMILES:   Brc1cc(cc(OC)c1OCCCCC)-c1sc(C(O)=O)c(n1)C
InChI:   InChI=1/C17H20BrNO4S/c1-4-5-6-7-23-14-12(18)8-11(9-13(14)22-3)16-19-10(2)15(24-16)17(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=66.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.32 g/mol  logS: -6.12645  SlogP: 5.15682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287646  Sterimol/B1: 2.19077  Sterimol/B2: 4.63576  Sterimol/B3: 4.77213
  Sterimol/B4: 6.2427  Sterimol/L: 20.0833 
 
 Surface and Volume Properties
  Accessible surface: 657.13  Positive charged surface: 402.461  Negative charged surface: 254.669  Volume: 347.875
  Hydrophobic surface: 517.468  Hydrophilic surface: 139.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316538
PUBCHEM-ZINC05592421