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PUBCHEM-ZINC02762289

 MMsINC code: MMs02918885
Type: Neutral
Formula: C28H12N10S
SMILES:   S(c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N)c1cc(C#N)c(cc1-n1nnc2c1cc
cc2)C#N
InChI:   InChI=1/C28H12N10S/c29-13-17-9-25(37-23-7-3-1-5-21(23)33-35-37)27(11-19(17)15-31)39-28-12-20(16-32)18(14-30)10-26(28)38-24-8-4-2-6-22(24)34-36-38/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.54 g/mol  logS: -8.61316  SlogP: 4.79234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204307  Sterimol/B1: 4.12022  Sterimol/B2: 6.71336  Sterimol/B3: 7.03709
  Sterimol/B4: 7.27628  Sterimol/L: 17.5447 
 
 Surface and Volume Properties
  Accessible surface: 748.7  Positive charged surface: 308.636  Negative charged surface: 440.064  Volume: 461
  Hydrophobic surface: 371.558  Hydrophilic surface: 377.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.