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ENAMINE-ZINC03526928

 MMsINC code: MMs01492018
Type: Neutral
Formula: C17H13BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C17H13BrN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-19-11-16-15-4-2-1-3-12(15)5-10-17(16)21/h1-11,20-21H/b19-11+

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Potential Energy
Epot(MMFF94)=109.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.272 g/mol  logS: -6.11896  SlogP: 3.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852419  Sterimol/B1: 3.77693  Sterimol/B2: 4.18592  Sterimol/B3: 5.37546
  Sterimol/B4: 5.40439  Sterimol/L: 15.8726 
 
 Surface and Volume Properties
  Accessible surface: 582.371  Positive charged surface: 241.508  Negative charged surface: 329.792  Volume: 317.75
  Hydrophobic surface: 458.857  Hydrophilic surface: 123.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.