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PUBCHEM-ZINC06380047

 MMsINC code: MMs03693539
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(C=1N(CCCC)C(=O)NC(=O)C=1CC)c1ccccc1
InChI:   InChI=1/C16H20N2O2S/c1-3-5-11-18-15(21-12-9-7-6-8-10-12)13(4-2)14(19)17-16(18)20/h6-10H,3-5,11H2,1-2H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=19.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -5.05393  SlogP: 3.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22389  Sterimol/B1: 2.88762  Sterimol/B2: 4.82887  Sterimol/B3: 5.09277
  Sterimol/B4: 7.0814  Sterimol/L: 13.4236 
 
 Surface and Volume Properties
  Accessible surface: 530.373  Positive charged surface: 320.497  Negative charged surface: 209.876  Volume: 296.125
  Hydrophobic surface: 362.547  Hydrophilic surface: 167.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.