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PUBCHEM-ZINC05592420

 MMsINC code: MMs03316536
Type: Ionized
Formula: C16H17BrNO4S-
SMILES:   Brc1cc(cc(OC)c1OCCCC)-c1sc(C(=O)[O-])c(n1)C
InChI:   InChI=1/C16H18BrNO4S/c1-4-5-6-22-13-11(17)7-10(8-12(13)21-3)15-18-9(2)14(23-15)16(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=57.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.285 g/mol  logS: -5.87168  SlogP: 3.43202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279882  Sterimol/B1: 2.57489  Sterimol/B2: 4.12626  Sterimol/B3: 4.22459
  Sterimol/B4: 6.61169  Sterimol/L: 18.6661 
 
 Surface and Volume Properties
  Accessible surface: 619.112  Positive charged surface: 349.069  Negative charged surface: 270.044  Volume: 327.375
  Hydrophobic surface: 487.477  Hydrophilic surface: 131.635
 
 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:


MMs03316535
PUBCHEM-ZINC05592420