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OTAVA-ZINC00942433

 MMsINC code: MMs02556913
Type: Neutral
Formula: C16H11BrFN3O3S2
SMILES:   Brc1cc(F)c(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H11BrFN3O3S2/c17-10-1-6-13(14(18)9-10)15(22)20-11-2-4-12(5-3-11)26(23,24)21-16-19-7-8-25-16/h1-9H,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=60.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.316 g/mol  logS: -5.87345  SlogP: 4.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380337  Sterimol/B1: 2.87975  Sterimol/B2: 3.70079  Sterimol/B3: 3.98425
  Sterimol/B4: 6.51253  Sterimol/L: 18.3734 
 
 Surface and Volume Properties
  Accessible surface: 607.386  Positive charged surface: 252.776  Negative charged surface: 354.609  Volume: 330.875
  Hydrophobic surface: 461.823  Hydrophilic surface: 145.563
 
 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.