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PUBCHEM-ZINC06041866

 MMsINC code: MMs03508831
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CCCCCC
InChI:   InChI=1/C16H24N2O2S/c1-2-3-4-5-10-13(19)18-16-14(15(17)20)11-8-6-7-9-12(11)21-16/h2-10H2,1H3,(H2,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=36.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.16292  SlogP: 3.63464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215157  Sterimol/B1: 2.88623  Sterimol/B2: 3.25938  Sterimol/B3: 3.60202
  Sterimol/B4: 6.40146  Sterimol/L: 19.4278 
 
 Surface and Volume Properties
  Accessible surface: 592.645  Positive charged surface: 436.875  Negative charged surface: 155.77  Volume: 305.25
  Hydrophobic surface: 441.114  Hydrophilic surface: 151.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.