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PUBCHEM-ZINC00078558

MMsINC code: MMs02631875

Type: Neutral
Formula: C12H7BrClN3S
SMILES:   Brc1cn[nH]c1-c1scc(n1)-c1ccc(Cl)cc1
InChI:   InChI=1/C12H7BrClN3S/c13-9-5-15-17-11(9)12-16-10(6-18-12)7-1-3-8(14)4-2-7/h1-6H,(H,15,17)

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Potential Energy
Epot(MMFF94)=52.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.632 g/mol  logS: -5.56487  SlogP: 4.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.15404e-07  Sterimol/B1: 2.18241  Sterimol/B2: 2.18759  Sterimol/B3: 3.0321
  Sterimol/B4: 5.6083  Sterimol/L: 15.9147 
 
 Surface and Volume Properties
  Accessible surface: 484.144  Positive charged surface: 184.812  Negative charged surface: 299.332  Volume: 251.625
  Hydrophobic surface: 414.683  Hydrophilic surface: 69.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.