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ASINEX-ZINC04854286

 MMsINC code: MMs00383388
Type: Neutral
Formula: C17H17BrN2OS
SMILES:   Brc1cc2C3N(N=C(C3)c3sccc3)C(Oc2cc1)C(C)C
InChI:   InChI=1/C17H17BrN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=86.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.306 g/mol  logS: -5.06385  SlogP: 5.1317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953412  Sterimol/B1: 2.45784  Sterimol/B2: 3.38513  Sterimol/B3: 3.56964
  Sterimol/B4: 10.8847  Sterimol/L: 14.2523 
 
 Surface and Volume Properties
  Accessible surface: 567.208  Positive charged surface: 277.597  Negative charged surface: 289.61  Volume: 317.875
  Hydrophobic surface: 517.058  Hydrophilic surface: 50.15
 
 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.