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ASINEX-ZINC04168597

 MMsINC code: MMs00313852
Type: Neutral
Formula: C24H25N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H25N3S/c1-15(2)17-7-9-18(10-8-17)24-25-21-12-11-19(16(3)4)14-20(21)23(26-27-24)22-6-5-13-28-22/h5-16H,1-4H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.551 g/mol  logS: -8.69337  SlogP: 6.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538527  Sterimol/B1: 2.22196  Sterimol/B2: 5.16688  Sterimol/B3: 5.18805
  Sterimol/B4: 7.24615  Sterimol/L: 18.1675 
 
 Surface and Volume Properties
  Accessible surface: 681.002  Positive charged surface: 408.792  Negative charged surface: 272.21  Volume: 392.5
  Hydrophobic surface: 555.246  Hydrophilic surface: 125.756
 
 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.