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ASINEX-ZINC02353247

 MMsINC code: MMs00269948
Type: Neutral
Formula: C16H10N4O4S2
SMILES:   S(=O)(=O)(N)c1cc2c(-c3c(cc(S(=O)(=O)N)cc3)C2=C(C#N)C#N)cc1
InChI:   InChI=1/C16H10N4O4S2/c17-7-9(8-18)16-14-5-10(25(19,21)22)1-3-12(14)13-4-2-11(6-15(13)16)26(20,23)24/h1-6H,(H2,19,21,22)(H2,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -5.64018  SlogP: 0.628158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341609  Sterimol/B1: 2.72825  Sterimol/B2: 2.79851  Sterimol/B3: 3.37396
  Sterimol/B4: 7.57262  Sterimol/L: 16.124 
 
 Surface and Volume Properties
  Accessible surface: 560.427  Positive charged surface: 237.218  Negative charged surface: 311.56  Volume: 302.875
  Hydrophobic surface: 178.156  Hydrophilic surface: 382.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00269949
ASINEX-ZINC02353247