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PUBCHEM-ZINC05116369

 MMsINC code: MMs03204118
Type: Neutral
Formula: C12H15BrN4OS
SMILES:   Brc1nc(SC)n(C)c1C(O)Cc1ncc(nc1)C
InChI:   InChI=1/C12H15BrN4OS/c1-7-5-15-8(6-14-7)4-9(18)10-11(13)16-12(19-3)17(10)2/h5-6,9,18H,4H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.249 g/mol  logS: -2.61124  SlogP: 2.73369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334206  Sterimol/B1: 2.99996  Sterimol/B2: 3.49202  Sterimol/B3: 4.02415
  Sterimol/B4: 5.5502  Sterimol/L: 17.1265 
 
 Surface and Volume Properties
  Accessible surface: 533.394  Positive charged surface: 318.156  Negative charged surface: 215.238  Volume: 277.5
  Hydrophobic surface: 425.359  Hydrophilic surface: 108.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.