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PUBCHEM-ZINC00253970

 MMsINC code: MMs02646035
Type: Neutral
Formula: C17H30N2O2S
SMILES:   S1CC(N(C(=O)C2CC2)C1CC(C)C)C(=O)NCCC(C)C
InChI:   InChI=1/C17H30N2O2S/c1-11(2)7-8-18-16(20)14-10-22-15(9-12(3)4)19(14)17(21)13-5-6-13/h11-15H,5-10H2,1-4H3,(H,18,20)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=98.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.505 g/mol  logS: -4.27884  SlogP: 2.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665218  Sterimol/B1: 3.28235  Sterimol/B2: 4.05018  Sterimol/B3: 4.58134
  Sterimol/B4: 5.31703  Sterimol/L: 17.5017 
 
 Surface and Volume Properties
  Accessible surface: 614.91  Positive charged surface: 428.335  Negative charged surface: 186.575  Volume: 338.625
  Hydrophobic surface: 418.852  Hydrophilic surface: 196.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.