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PUBCHEM-ZINC05592421

 MMsINC code: MMs03316538
Type: Ionized
Formula: C17H19BrNO4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=57.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.312 g/mol  logS: -6.3869  SlogP: 3.82212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328586  Sterimol/B1: 2.12211  Sterimol/B2: 4.0686  Sterimol/B3: 5.23904
  Sterimol/B4: 6.6307  Sterimol/L: 20.0409 
 
 Surface and Volume Properties
  Accessible surface: 656.678  Positive charged surface: 383.568  Negative charged surface: 273.11  Volume: 343.375
  Hydrophobic surface: 525.505  Hydrophilic surface: 131.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03316537
PUBCHEM-ZINC05592421