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ASINEX-ZINC00274303

 MMsINC code: MMs00105489
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cccc1C(O)CN1c2c(N(Cc3ccccc3)C1=N)cccc2
InChI:   InChI=1/C20H19N3OS/c21-20-22(13-15-7-2-1-3-8-15)16-9-4-5-10-17(16)23(20)14-18(24)19-11-6-12-25-19/h1-12,18,21,24H,13-14H2/b21-20-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.73526  SlogP: 4.60497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683051  Sterimol/B1: 2.24284  Sterimol/B2: 3.42664  Sterimol/B3: 5.13414
  Sterimol/B4: 7.73943  Sterimol/L: 16.4226 
 
 Surface and Volume Properties
  Accessible surface: 588.41  Positive charged surface: 313.426  Negative charged surface: 274.983  Volume: 338.125
  Hydrophobic surface: 511.085  Hydrophilic surface: 77.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.