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PUBCHEM-ZINC03594253

 MMsINC code: MMs03018266
Type: Neutral
Formula: C13H13N3O2S4
SMILES:   S1\C(=N\C(SC)=O)\N(N=C1SCc1ccccc1)C(SC)=O
InChI:   InChI=1/C13H13N3O2S4/c1-19-11(17)14-10-16(13(18)20-2)15-12(22-10)21-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b14-10+

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Potential Energy
Epot(MMFF94)=99.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.53 g/mol  logS: -6.6329  SlogP: 4.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043343  Sterimol/B1: 3.56681  Sterimol/B2: 3.76312  Sterimol/B3: 5.32607
  Sterimol/B4: 5.36752  Sterimol/L: 18.1877 
 
 Surface and Volume Properties
  Accessible surface: 576.903  Positive charged surface: 255.784  Negative charged surface: 321.119  Volume: 309.625
  Hydrophobic surface: 341.538  Hydrophilic surface: 235.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.