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PUBCHEM-ZINC05906068

 MMsINC code: MMs03438506
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)C)C(C)(C)C
InChI:   InChI=1/C17H26N2O2S/c1-9(2)15(21)19-16-13(14(18)20)11-7-6-10(17(3,4)5)8-12(11)22-16/h9-10H,6-8H2,1-5H3,(H2,18,20)(H,19,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=75.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.36469  SlogP: 3.59244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055215  Sterimol/B1: 2.08071  Sterimol/B2: 3.08916  Sterimol/B3: 3.94471
  Sterimol/B4: 7.72959  Sterimol/L: 16.5885 
 
 Surface and Volume Properties
  Accessible surface: 570.468  Positive charged surface: 382.664  Negative charged surface: 187.804  Volume: 319.75
  Hydrophobic surface: 361.454  Hydrophilic surface: 209.014
 
 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.