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ENAMINE-ZINC02661225

 MMsINC code: MMs01282322
Type: Neutral
Formula: C20H27N3O2S
SMILES:   S(CC(C)=C)c1nnc(n1C1CCCCC1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H27N3O2S/c1-14(2)13-26-20-22-21-19(23(20)16-8-6-5-7-9-16)15-10-11-17(24-3)18(12-15)25-4/h10-12,16H,1,5-9,13H2,2-4H3

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Potential Energy
Epot(MMFF94)=89.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -6.27127  SlogP: 5.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759597  Sterimol/B1: 2.21542  Sterimol/B2: 5.04827  Sterimol/B3: 5.58962
  Sterimol/B4: 7.18131  Sterimol/L: 17.8815 
 
 Surface and Volume Properties
  Accessible surface: 658.515  Positive charged surface: 476.544  Negative charged surface: 181.971  Volume: 370.5
  Hydrophobic surface: 551.974  Hydrophilic surface: 106.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.