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PUBCHEM-ZINC05459790

 MMsINC code: MMs03276206
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCCC)CCC
InChI:   InChI=1/C18H28N2O2S/c1-3-5-6-8-15(21)20-18-16(17(19)22)13-10-9-12(7-4-2)11-14(13)23-18/h12H,3-11H2,1-2H3,(H2,19,22)(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -6.19336  SlogP: 4.27074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210083  Sterimol/B1: 2.94359  Sterimol/B2: 3.44321  Sterimol/B3: 3.92033
  Sterimol/B4: 7.83636  Sterimol/L: 20.1038 
 
 Surface and Volume Properties
  Accessible surface: 638.353  Positive charged surface: 463.82  Negative charged surface: 174.533  Volume: 339.5
  Hydrophobic surface: 462.612  Hydrophilic surface: 175.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.