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ASINEX-ZINC04903307

 MMsINC code: MMs00399846
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1ncccc1-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-6-7-18-19(10-14)25-21(24-18)17-5-4-8-23-22(17)28-13-20(27)26-11-15(2)9-16(3)12-26/h4-8,10,15-16H,9,11-13H2,1-3H3,(H,24,25)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.26295  SlogP: 4.52992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160025  Sterimol/B1: 2.78385  Sterimol/B2: 3.21391  Sterimol/B3: 3.33354
  Sterimol/B4: 9.51955  Sterimol/L: 18.7508 
 
 Surface and Volume Properties
  Accessible surface: 690  Positive charged surface: 477.29  Negative charged surface: 212.71  Volume: 388.875
  Hydrophobic surface: 565.466  Hydrophilic surface: 124.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.