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ASINEX-ZINC04965342

 MMsINC code: MMs00414391
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1N1CCC(CC1)C(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(21-16-7-3-1-2-4-8-16)15-11-13-23(14-12-15)20-22-17-9-5-6-10-18(17)25-20/h5-6,9-10,15-16H,1-4,7-8,11-14H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=90.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.06693  SlogP: 4.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395088  Sterimol/B1: 2.72304  Sterimol/B2: 3.84707  Sterimol/B3: 4.04793
  Sterimol/B4: 6.0572  Sterimol/L: 20.361 
 
 Surface and Volume Properties
  Accessible surface: 631.23  Positive charged surface: 435.122  Negative charged surface: 196.108  Volume: 352.5
  Hydrophobic surface: 558.899  Hydrophilic surface: 72.331
 
 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.