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CHEMDIV-ZINC00953106

 MMsINC code: MMs00860203
Type: Neutral
Formula: C16H12BrFN2S
SMILES:   Brc1ccc(Nc2sc(cn2)Cc2ccc(F)cc2)cc1
InChI:   InChI=1/C16H12BrFN2S/c17-12-3-7-14(8-4-12)20-16-19-10-15(21-16)9-11-1-5-13(18)6-2-11/h1-8,10H,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=57.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.254 g/mol  logS: -5.81779  SlogP: 5.37907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757148  Sterimol/B1: 3.23918  Sterimol/B2: 3.30531  Sterimol/B3: 4.56244
  Sterimol/B4: 5.54357  Sterimol/L: 16.4729 
 
 Surface and Volume Properties
  Accessible surface: 554.566  Positive charged surface: 254.274  Negative charged surface: 300.292  Volume: 293.625
  Hydrophobic surface: 520.195  Hydrophilic surface: 34.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.