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ASINEX-ZINC04903421

 MMsINC code: MMs00399895
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-7-9-18-19(11-14)26-22(25-18)16-8-10-21(23-12-16)28-13-20(27)24-17-6-4-3-5-15(17)2/h7-12,15,17H,3-6,13H2,1-2H3,(H,24,27)(H,25,26)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.88416  SlogP: 4.72032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216826  Sterimol/B1: 2.26335  Sterimol/B2: 3.332  Sterimol/B3: 4.46997
  Sterimol/B4: 7.66491  Sterimol/L: 23.0007 
 
 Surface and Volume Properties
  Accessible surface: 707.716  Positive charged surface: 470.748  Negative charged surface: 236.968  Volume: 389
  Hydrophobic surface: 574.507  Hydrophilic surface: 133.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.