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ENAMINE-ZINC02660475

 MMsINC code: MMs01281824
Type: Neutral
Formula: C13H9Br2NO4S
SMILES:   Brc1cc(Br)ccc1NS(=O)(=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9Br2NO4S/c14-9-4-5-12(11(15)7-9)16-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=44.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.092 g/mol  logS: -5.1969  SlogP: 3.7106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220947  Sterimol/B1: 3.10057  Sterimol/B2: 3.22569  Sterimol/B3: 6.14046
  Sterimol/B4: 6.65698  Sterimol/L: 14.1413 
 
 Surface and Volume Properties
  Accessible surface: 527.797  Positive charged surface: 171.608  Negative charged surface: 356.19  Volume: 289.75
  Hydrophobic surface: 359.817  Hydrophilic surface: 167.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01281825
ENAMINE-ZINC02660475