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PUBCHEM-ZINC01915849

 MMsINC code: MMs02829725
Type: Neutral
Formula: C16H20N2O2S2
SMILES:   S(C=1N(COCC)C(=S)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C16H20N2O2S2/c1-4-20-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)21/h5-9,11H,4,10H2,1-3H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=50.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -6.1722  SlogP: 3.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296401  Sterimol/B1: 2.72044  Sterimol/B2: 5.79959  Sterimol/B3: 6.32042
  Sterimol/B4: 6.57982  Sterimol/L: 12.5816 
 
 Surface and Volume Properties
  Accessible surface: 554.062  Positive charged surface: 320.543  Negative charged surface: 233.518  Volume: 313.875
  Hydrophobic surface: 346.314  Hydrophilic surface: 207.748
 
 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.