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PHARMEK-ZINC00559886

 MMsINC code: MMs02618192
Type: Neutral
Formula: C11H8BrN3OS2
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1sccn1
InChI:   InChI=1/C11H8BrN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=135.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.241 g/mol  logS: -5.38012  SlogP: 3.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000431176  Sterimol/B1: 2.25394  Sterimol/B2: 2.46039  Sterimol/B3: 2.86987
  Sterimol/B4: 5.22745  Sterimol/L: 17.2221 
 
 Surface and Volume Properties
  Accessible surface: 486.319  Positive charged surface: 207.427  Negative charged surface: 278.892  Volume: 250.875
  Hydrophobic surface: 351.567  Hydrophilic surface: 134.752
 
 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.