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PUBCHEM-ZINC06257432

 MMsINC code: MMs03643047
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S\1\C(=C\c2cc(C)c(O)c(c2)C)\C(=O)N(CC)/C/1=N\CC
InChI:   InChI=1/C16H20N2O2S/c1-5-17-16-18(6-2)15(20)13(21-16)9-12-7-10(3)14(19)11(4)8-12/h7-9,19H,5-6H2,1-4H3/b13-9-,17-16+

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Potential Energy
Epot(MMFF94)=108.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -3.69285  SlogP: 3.32114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292685  Sterimol/B1: 2.523  Sterimol/B2: 2.58423  Sterimol/B3: 3.37959
  Sterimol/B4: 6.77699  Sterimol/L: 16.2155 
 
 Surface and Volume Properties
  Accessible surface: 549.44  Positive charged surface: 349.909  Negative charged surface: 199.531  Volume: 294.25
  Hydrophobic surface: 392.343  Hydrophilic surface: 157.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.