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IBS-ZINC00678908

 MMsINC code: MMs01756815
Type: Neutral
Formula: C15H15BrN4O2S
SMILES:   Brc1cc(ccc1OC)C(=O)NC(=S)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H15BrN4O2S/c1-8-6-9(2)18-14(17-8)20-15(23)19-13(21)10-4-5-12(22-3)11(16)7-10/h4-7H,1-3H3,(H2,17,18,19,20,21,23)

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Potential Energy
Epot(MMFF94)=106.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.281 g/mol  logS: -6.09051  SlogP: 2.99134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498993  Sterimol/B1: 2.03605  Sterimol/B2: 2.51227  Sterimol/B3: 2.51467
  Sterimol/B4: 8.19541  Sterimol/L: 19.0728 
 
 Surface and Volume Properties
  Accessible surface: 599.655  Positive charged surface: 339.059  Negative charged surface: 260.595  Volume: 318.125
  Hydrophobic surface: 467.78  Hydrophilic surface: 131.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.