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ASINEX-ZINC00195292

 MMsINC code: MMs00089890
Type: Neutral
Formula: C9H8BrN3OS
SMILES:   Brc1cc2nc(SCC(=O)N)[nH]c2cc1
InChI:   InChI=1/C9H8BrN3OS/c10-5-1-2-6-7(3-5)13-9(12-6)15-4-8(11)14/h1-3H,4H2,(H2,11,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=18.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.153 g/mol  logS: -4.79667  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00572231  Sterimol/B1: 2.37471  Sterimol/B2: 2.3754  Sterimol/B3: 3.98867
  Sterimol/B4: 4.92655  Sterimol/L: 14.477 
 
 Surface and Volume Properties
  Accessible surface: 448.371  Positive charged surface: 212.488  Negative charged surface: 235.883  Volume: 213.5
  Hydrophobic surface: 248.72  Hydrophilic surface: 199.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.