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PUBCHEM-ZINC05467473

 MMsINC code: MMs03278152
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-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7811 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: 0.0450936  Sterimol/B1: 2.17164  Sterimol/B2: 3.24229  Sterimol/B3: 4.17856
  Sterimol/B4: 9.38185  Sterimol/L: 16.3176 
 
 Surface and Volume Properties
  Accessible surface: 628.177  Positive charged surface: 449.949  Negative charged surface: 178.227  Volume: 338.125
  Hydrophobic surface: 449.767  Hydrophilic surface: 178.41
 
 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.