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IBS-ZINC01291428

 MMsINC code: MMs01766073
Type: Neutral
Formula: C15H12BrFN4S
SMILES:   Brc1cc(ccc1)CSc1nnc(n1N)-c1ccc(F)cc1
InChI:   InChI=1/C15H12BrFN4S/c16-12-3-1-2-10(8-12)9-22-15-20-19-14(21(15)18)11-4-6-13(17)7-5-11/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=71.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.257 g/mol  logS: -7.42538  SlogP: 4.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392223  Sterimol/B1: 2.41498  Sterimol/B2: 3.55095  Sterimol/B3: 4.03963
  Sterimol/B4: 5.79795  Sterimol/L: 18.4741 
 
 Surface and Volume Properties
  Accessible surface: 575.897  Positive charged surface: 242.256  Negative charged surface: 333.641  Volume: 297.25
  Hydrophobic surface: 448.218  Hydrophilic surface: 127.679
 
 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.