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PUBCHEM-ZINC05469958

 MMsINC code: MMs03278936
Type: Neutral
Formula: C17H17BrN2OS
SMILES:   Brc1cc2C3N(N=C(C3)c3sccc3)C(Oc2cc1)CCC
InChI:   InChI=1/C17H17BrN2OS/c1-2-4-17-20-14(10-13(19-20)16-5-3-8-22-16)12-9-11(18)6-7-15(12)21-17/h3,5-9,14,17H,2,4,10H2,1H3/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.306 g/mol  logS: -5.3773  SlogP: 5.2758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786862  Sterimol/B1: 2.07513  Sterimol/B2: 2.69422  Sterimol/B3: 4.06836
  Sterimol/B4: 12.4457  Sterimol/L: 13.7618 
 
 Surface and Volume Properties
  Accessible surface: 584.266  Positive charged surface: 301.192  Negative charged surface: 283.074  Volume: 318.375
  Hydrophobic surface: 542.673  Hydrophilic surface: 41.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.