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ASINEX-ZINC02052824

 MMsINC code: MMs00261170
Type: Neutral
Formula: C20H19BrN2OS
SMILES:   Brc1ccc(cc1)C=1S\C(=N\c2ccc(OCC)cc2)\N(C=1)CC=C
InChI:   InChI=1/C20H19BrN2OS/c1-3-13-23-14-19(15-5-7-16(21)8-6-15)25-20(23)22-17-9-11-18(12-10-17)24-4-2/h3,5-12,14H,1,4,13H2,2H3/b22-20+

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Potential Energy
Epot(MMFF94)=114.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.355 g/mol  logS: -6.24695  SlogP: 6.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817587  Sterimol/B1: 2.47423  Sterimol/B2: 4.18229  Sterimol/B3: 5.2789
  Sterimol/B4: 6.07432  Sterimol/L: 20.4524 
 
 Surface and Volume Properties
  Accessible surface: 653.023  Positive charged surface: 324.848  Negative charged surface: 328.175  Volume: 363.625
  Hydrophobic surface: 524.653  Hydrophilic surface: 128.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.