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IBS-ZINC05453702

 MMsINC code: MMs01949455
Type: Neutral
Formula: C16H15BrN4O2S
SMILES:   Brc1cc2[nH]c(SCC(=O)Nc3cc(ccc3OC)C)nc2nc1
InChI:   InChI=1/C16H15BrN4O2S/c1-9-3-4-13(23-2)11(5-9)19-14(22)8-24-16-20-12-6-10(17)7-18-15(12)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.292 g/mol  logS: -7.01776  SlogP: 3.76822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110946  Sterimol/B1: 2.01264  Sterimol/B2: 2.37297  Sterimol/B3: 3.13471
  Sterimol/B4: 8.85044  Sterimol/L: 19.9655 
 
 Surface and Volume Properties
  Accessible surface: 625.239  Positive charged surface: 362.18  Negative charged surface: 263.059  Volume: 328.25
  Hydrophobic surface: 470.833  Hydrophilic surface: 154.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.