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PUBCHEM-ZINC06039241

 MMsINC code: MMs03508346
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCC)CC
InChI:   InChI=1/C15H22N2O2S/c1-3-5-12(18)17-15-13(14(16)19)10-7-6-9(4-2)8-11(10)20-15/h9H,3-8H2,1-2H3,(H2,16,19)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.6477  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371157  Sterimol/B1: 3.19833  Sterimol/B2: 3.23478  Sterimol/B3: 3.28867
  Sterimol/B4: 6.9917  Sterimol/L: 16.6197 
 
 Surface and Volume Properties
  Accessible surface: 550.197  Positive charged surface: 387.362  Negative charged surface: 162.835  Volume: 286
  Hydrophobic surface: 377.255  Hydrophilic surface: 172.942
 
 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.