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ASINEX-ZINC04578212

 MMsINC code: MMs00353436
Type: Neutral
Formula: C20H17BrN2OS
SMILES:   Brc1ccc(N2N=C(CC2c2sccc2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H17BrN2OS/c1-24-17-10-4-14(5-11-17)18-13-19(20-3-2-12-25-20)23(22-18)16-8-6-15(21)7-9-16/h2-12,19H,13H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -6.12739  SlogP: 5.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049376  Sterimol/B1: 3.55833  Sterimol/B2: 4.14926  Sterimol/B3: 5.84504
  Sterimol/B4: 5.91554  Sterimol/L: 18.3737 
 
 Surface and Volume Properties
  Accessible surface: 632.488  Positive charged surface: 318.979  Negative charged surface: 313.509  Volume: 352.25
  Hydrophobic surface: 609.319  Hydrophilic surface: 23.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.