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ASINEX-ZINC04854229

 MMsINC code: MMs00383359
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2C2CCCCC2)cccc1
InChI:   InChI=1/C20H22N2OS/c1-2-7-14(8-3-1)20-22-17(15-9-4-5-10-18(15)23-20)13-16(21-22)19-11-6-12-24-19/h4-6,9-12,14,17,20H,1-3,7-8,13H2/t17-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=81.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -5.41708  SlogP: 5.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114101  Sterimol/B1: 2.56524  Sterimol/B2: 2.96798  Sterimol/B3: 4.12386
  Sterimol/B4: 9.3819  Sterimol/L: 15.8369 
 
 Surface and Volume Properties
  Accessible surface: 586.497  Positive charged surface: 357.296  Negative charged surface: 229.201  Volume: 330.875
  Hydrophobic surface: 560.685  Hydrophilic surface: 25.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.