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PUBCHEM-ZINC04566107

 MMsINC code: MMs03135156
Type: Neutral
Formula: C14H8N2O2S2
SMILES:   S(S(=O)c1ccc(cc1)C#N)(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C14H8N2O2S2/c15-9-11-1-5-13(6-2-11)19(17)20(18)14-7-3-12(10-16)4-8-14/h1-8H/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -4.57334  SlogP: 2.26037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415207  Sterimol/B1: 2.56897  Sterimol/B2: 3.09556  Sterimol/B3: 3.67661
  Sterimol/B4: 4.71977  Sterimol/L: 18.6214 
 
 Surface and Volume Properties
  Accessible surface: 512.705  Positive charged surface: 244.767  Negative charged surface: 267.938  Volume: 257.625
  Hydrophobic surface: 275.664  Hydrophilic surface: 237.041
 
 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.