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IFLAB-ZINC04176842

 MMsINC code: MMs02026350
Type: Neutral
Formula: C16H11BrN2OS
SMILES:   Brc1ccccc1C(=O)Nc1sc(cn1)-c1ccccc1
InChI:   InChI=1/C16H11BrN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-10-14(21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=77.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.247 g/mol  logS: -6.31181  SlogP: 4.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80154e-07  Sterimol/B1: 2.17938  Sterimol/B2: 2.19062  Sterimol/B3: 3.6791
  Sterimol/B4: 5.49695  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 542.075  Positive charged surface: 244.514  Negative charged surface: 297.561  Volume: 291.875
  Hydrophobic surface: 493.466  Hydrophilic surface: 48.609
 
 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.