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PUBCHEM-ZINC05650162

 MMsINC code: MMs03336362
Type: Neutral
Formula: C17H10BrN3O2S
SMILES:   BrC=1C=CC2=NC(=O)C(=C2C=1)C=1NC(=S)N(C=1O)c1ccccc1
InChI:   InChI=1/C17H10BrN3O2S/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)21(17(24)20-14)10-4-2-1-3-5-10/h1-8,23H,(H,20,24)

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Potential Energy
Epot(MMFF94)=126.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.256 g/mol  logS: -7.03286  SlogP: 3.3435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354774  Sterimol/B1: 3.30712  Sterimol/B2: 3.34588  Sterimol/B3: 4.77323
  Sterimol/B4: 5.36598  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 566.294  Positive charged surface: 235.976  Negative charged surface: 330.318  Volume: 309.375
  Hydrophobic surface: 386.223  Hydrophilic surface: 180.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.