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MDPI-ZINC04293389

 MMsINC code: MMs02187252
Type: Neutral
Formula: C12H16N2S4
SMILES:   S(C(SC)=Nc1ccc(N=C(SC)SC)cc1)C
InChI:   InChI=1/C12H16N2S4/c1-15-11(16-2)13-9-5-7-10(8-6-9)14-12(17-3)18-4/h5-8H,1-4H3

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Potential Energy
Epot(MMFF94)=46.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.538 g/mol  logS: -6.48752  SlogP: 5.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106232  Sterimol/B1: 2.2485  Sterimol/B2: 2.48608  Sterimol/B3: 5.52053
  Sterimol/B4: 6.95931  Sterimol/L: 15.2663 
 
 Surface and Volume Properties
  Accessible surface: 557.824  Positive charged surface: 304.424  Negative charged surface: 253.4  Volume: 286.875
  Hydrophobic surface: 434.829  Hydrophilic surface: 122.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.