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ASINEX-ZINC04965338

 MMsINC code: MMs00414389
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1N1CCC(CC1)C(=O)NCC1CCCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(21-14-15-6-2-1-3-7-15)16-10-12-23(13-11-16)20-22-17-8-4-5-9-18(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=73.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.25494  SlogP: 4.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367139  Sterimol/B1: 2.2391  Sterimol/B2: 3.07228  Sterimol/B3: 4.31771
  Sterimol/B4: 6.46054  Sterimol/L: 20.6608 
 
 Surface and Volume Properties
  Accessible surface: 644.334  Positive charged surface: 448.757  Negative charged surface: 195.577  Volume: 355.375
  Hydrophobic surface: 573.938  Hydrophilic surface: 70.396
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.