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ASINEX-ZINC04168604

 MMsINC code: MMs00313857
Type: Neutral
Formula: C23H23N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H23N3S/c1-4-16-7-9-17(10-8-16)23-24-20-12-11-18(15(2)3)14-19(20)22(25-26-23)21-6-5-13-27-21/h5-15H,4H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=136.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.524 g/mol  logS: -8.17815  SlogP: 5.86777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561558  Sterimol/B1: 2.48043  Sterimol/B2: 4.71021  Sterimol/B3: 4.78469
  Sterimol/B4: 7.48367  Sterimol/L: 18.3569 
 
 Surface and Volume Properties
  Accessible surface: 663.823  Positive charged surface: 391.225  Negative charged surface: 272.598  Volume: 374.125
  Hydrophobic surface: 555.185  Hydrophilic surface: 108.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.