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CHEMBLOCK-ZINC04654006

 MMsINC code: MMs00568233
Type: Ionized
Formula: C16H15BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)NCC(CC(=O)[O-])c2ccccc2)cc1
InChI:   InChI=1/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18-11-13(10-16(19)20)12-4-2-1-3-5-12/h1-9,13,18H,10-11H2,(H,19,20)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=24.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.269 g/mol  logS: -4.15539  SlogP: 1.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206335  Sterimol/B1: 3.24179  Sterimol/B2: 5.05077  Sterimol/B3: 5.21184
  Sterimol/B4: 5.97299  Sterimol/L: 14.786 
 
 Surface and Volume Properties
  Accessible surface: 575.451  Positive charged surface: 230.203  Negative charged surface: 345.248  Volume: 318.75
  Hydrophobic surface: 408.764  Hydrophilic surface: 166.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00568232
CHEMBLOCK-ZINC04654006