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PUBCHEM-ZINC05467454

 MMsINC code: MMs03278144
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CCCC)CC)C
InChI:   InChI=1/C18H28N2O2S/c1-4-6-7-12(5-2)17(22)20-18-15(16(19)21)13-9-8-11(3)10-14(13)23-18/h11-12H,4-10H2,1-3H3,(H2,19,21)(H,20,22)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=51.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -5.87991  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490657  Sterimol/B1: 2.17631  Sterimol/B2: 3.15424  Sterimol/B3: 4.27387
  Sterimol/B4: 9.36564  Sterimol/L: 16.3916 
 
 Surface and Volume Properties
  Accessible surface: 627.268  Positive charged surface: 449.442  Negative charged surface: 177.826  Volume: 336.875
  Hydrophobic surface: 449.64  Hydrophilic surface: 177.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.