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PUBCHEM-ZINC03157709

 MMsINC code: MMs03002765
Type: Neutral
Formula: C18H12N4S3
SMILES:   s1c(SCc2ccc(cc2)C#N)nnc1SCc1ccc(cc1)C#N
InChI:   InChI=1/C18H12N4S3/c19-9-13-1-5-15(6-2-13)11-23-17-21-22-18(25-17)24-12-16-7-3-14(10-20)4-8-16/h1-8H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.52 g/mol  logS: -8.20529  SlogP: 5.39887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107702  Sterimol/B1: 2.14823  Sterimol/B2: 2.42971  Sterimol/B3: 4.66911
  Sterimol/B4: 4.83043  Sterimol/L: 24.9321 
 
 Surface and Volume Properties
  Accessible surface: 654.273  Positive charged surface: 294.078  Negative charged surface: 360.195  Volume: 343.375
  Hydrophobic surface: 374.25  Hydrophilic surface: 280.023
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.