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ASINEX-ZINC04168544

 MMsINC code: MMs00313818
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)CC)c1ccc(cc1)C
InChI:   InChI=1/C21H19N3S/c1-3-15-8-11-18-17(13-15)20(19-5-4-12-25-19)23-24-21(22-18)16-9-6-14(2)7-10-16/h4-13H,3H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=129.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -7.14771  SlogP: 5.05279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502507  Sterimol/B1: 2.54081  Sterimol/B2: 3.36275  Sterimol/B3: 4.32449
  Sterimol/B4: 8.88858  Sterimol/L: 17.2602 
 
 Surface and Volume Properties
  Accessible surface: 610.629  Positive charged surface: 342.434  Negative charged surface: 268.194  Volume: 339.75
  Hydrophobic surface: 541.378  Hydrophilic surface: 69.251
 
 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.