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ASINEX-ZINC04168550

 MMsINC code: MMs00313822
Type: Neutral
Formula: C22H21N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3S/c1-14(2)17-10-11-19-18(13-17)21(20-5-4-12-26-20)24-25-22(23-19)16-8-6-15(3)7-9-16/h4-14H,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=136.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -7.66293  SlogP: 5.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596011  Sterimol/B1: 2.94421  Sterimol/B2: 3.8685  Sterimol/B3: 4.17653
  Sterimol/B4: 8.36687  Sterimol/L: 17.2752 
 
 Surface and Volume Properties
  Accessible surface: 634.426  Positive charged surface: 365.702  Negative charged surface: 268.724  Volume: 356.25
  Hydrophobic surface: 549.29  Hydrophilic surface: 85.136
 
 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.