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ASINEX-ZINC01342696

 MMsINC code: MMs00240469
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H25N3OS/c1-2-8-17-21-16-12-7-6-11-15(16)19(22-17)24-13-18(23)20-14-9-4-3-5-10-14/h6-7,11-12,14H,2-5,8-10,13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=39.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.82007  SlogP: 4.12327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382036  Sterimol/B1: 1.97822  Sterimol/B2: 3.19656  Sterimol/B3: 4.1136
  Sterimol/B4: 10.9923  Sterimol/L: 17.8498 
 
 Surface and Volume Properties
  Accessible surface: 642.172  Positive charged surface: 439.411  Negative charged surface: 197.45  Volume: 342.125
  Hydrophobic surface: 521.711  Hydrophilic surface: 120.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.