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IFLAB-ZINC04070175

 MMsINC code: MMs02012017
Type: Neutral
Formula: C10H6BrFN2OS
SMILES:   Brc1cc(F)c(cc1)C(=O)Nc1sccn1
InChI:   InChI=1/C10H6BrFN2OS/c11-6-1-2-7(8(12)5-6)9(15)14-10-13-3-4-16-10/h1-5H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=40.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.139 g/mol  logS: -4.21161  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4698e-07  Sterimol/B1: 2.17833  Sterimol/B2: 2.19167  Sterimol/B3: 2.50456
  Sterimol/B4: 5.40448  Sterimol/L: 15.1634 
 
 Surface and Volume Properties
  Accessible surface: 435.035  Positive charged surface: 176.944  Negative charged surface: 258.09  Volume: 216.875
  Hydrophobic surface: 370.083  Hydrophilic surface: 64.952
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.