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PUBCHEM-ZINC04566105

 MMsINC code: MMs03135154
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.034 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: 0.0489951  Sterimol/B1: 2.49646  Sterimol/B2: 2.96676  Sterimol/B3: 4.24861
  Sterimol/B4: 4.61662  Sterimol/L: 18.6216 
 
 Surface and Volume Properties
  Accessible surface: 515.475  Positive charged surface: 240.323  Negative charged surface: 275.152  Volume: 258
  Hydrophobic surface: 276.954  Hydrophilic surface: 238.521
 
 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.