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IBS-ZINC02183036

 MMsINC code: MMs01797895
Type: Neutral
Formula: C16H23N3OS
SMILES:   S(Cc1ccc(OCCCCC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C16H23N3OS/c1-3-5-6-11-20-14-9-7-13(8-10-14)12-21-16-17-15(4-2)18-19-16/h7-10H,3-6,11-12H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=41.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -5.17828  SlogP: 4.49477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282044  Sterimol/B1: 2.30302  Sterimol/B2: 3.06382  Sterimol/B3: 4.68675
  Sterimol/B4: 5.55764  Sterimol/L: 21.7295 
 
 Surface and Volume Properties
  Accessible surface: 629.098  Positive charged surface: 438.187  Negative charged surface: 190.91  Volume: 310.25
  Hydrophobic surface: 459.037  Hydrophilic surface: 170.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.