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NANOSIN-ZINC01509335

 MMsINC code: MMs02196221
Type: Neutral
Formula: C15H8BrClF3NO2
SMILES:   Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)C(F)(F)F)cc1
InChI:   InChI=1/C15H8BrClF3NO2/c16-8-5-6-12(21-14(23)15(18,19)20)10(7-8)13(22)9-3-1-2-4-11(9)17/h1-7H,(H,21,23)

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Potential Energy
Epot(MMFF94)=121.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.585 g/mol  logS: -6.56745  SlogP: 5.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210822  Sterimol/B1: 2.52929  Sterimol/B2: 5.40259  Sterimol/B3: 6.40445
  Sterimol/B4: 6.62589  Sterimol/L: 12.6416 
 
 Surface and Volume Properties
  Accessible surface: 526.981  Positive charged surface: 147.065  Negative charged surface: 379.915  Volume: 288.125
  Hydrophobic surface: 369.905  Hydrophilic surface: 157.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.