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PUBCHEM-ZINC06504049

 MMsINC code: MMs03773172
Type: Neutral
Formula: C16H20N2O2S2
SMILES:   s1c(ccc1\C=N\NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C16H20N2O2S2/c1-12-5-8-14(21-12)11-17-18-22(19,20)15-9-6-13(7-10-15)16(2,3)4/h5-11,18H,1-4H3/b17-11+

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Potential Energy
Epot(MMFF94)=97.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -5.65228  SlogP: 3.66642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893271  Sterimol/B1: 2.25979  Sterimol/B2: 3.59358  Sterimol/B3: 4.43952
  Sterimol/B4: 9.32424  Sterimol/L: 15.438 
 
 Surface and Volume Properties
  Accessible surface: 589.788  Positive charged surface: 326.294  Negative charged surface: 263.493  Volume: 312.75
  Hydrophobic surface: 427.57  Hydrophilic surface: 162.218
 
 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.