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CHEMDIV-ZINC04793984

 MMsINC code: MMs00957104
Type: Tautomer
Formula: C21H18BrN3S
SMILES:   BrC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C)c(n2)-c1ccc(SC)cc1
InChI:   InChI=1/C21H18BrN3S/c1-14-3-8-17(9-4-14)23-21-20(15-5-10-18(26-2)11-6-15)24-19-12-7-16(22)13-25(19)21/h3-13,23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.366 g/mol  logS: -7.59688  SlogP: 6.65302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830989  Sterimol/B1: 2.14732  Sterimol/B2: 2.61575  Sterimol/B3: 4.8532
  Sterimol/B4: 11.1108  Sterimol/L: 16.8141 
 
 Surface and Volume Properties
  Accessible surface: 653.381  Positive charged surface: 304.595  Negative charged surface: 348.786  Volume: 367.5
  Hydrophobic surface: 583.512  Hydrophilic surface: 69.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00957103
CHEMDIV-ZINC04793984