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PUBCHEM-ZINC05013907

 MMsINC code: MMs03189652
Type: Neutral
Formula: C16H16N2O3S2
SMILES:   S(=O)(=O)(\N=C(\NC(=S)OCC)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O3S2/c1-2-21-16(22)17-15(13-9-5-3-6-10-13)18-23(19,20)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=129.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -5.71735  SlogP: 2.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069646  Sterimol/B1: 2.37953  Sterimol/B2: 3.71831  Sterimol/B3: 3.81924
  Sterimol/B4: 9.84803  Sterimol/L: 16.2353 
 
 Surface and Volume Properties
  Accessible surface: 588.117  Positive charged surface: 308.537  Negative charged surface: 279.581  Volume: 306.625
  Hydrophobic surface: 450.936  Hydrophilic surface: 137.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.