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PUBCHEM-ZINC01215952

 MMsINC code: MMs02789271
Type: Neutral
Formula: C17H12BrN3O2S
SMILES:   Brc1ccccc1C(=O)Nc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C17H12BrN3O2S/c18-14-7-2-1-6-13(14)16(23)20-12-5-3-4-11(10-12)15(22)21-17-19-8-9-24-17/h1-10H,(H,20,23)(H,19,21,22)

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Potential Energy
Epot(MMFF94)=97.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.272 g/mol  logS: -5.88662  SlogP: 4.4102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01339  Sterimol/B1: 2.097  Sterimol/B2: 4.40275  Sterimol/B3: 4.92097
  Sterimol/B4: 5.92909  Sterimol/L: 18.5945 
 
 Surface and Volume Properties
  Accessible surface: 581.259  Positive charged surface: 274.105  Negative charged surface: 307.154  Volume: 317.5
  Hydrophobic surface: 488.145  Hydrophilic surface: 93.114
 
 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.