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ENAMINE-ZINC00628163

 MMsINC code: MMs01234194
Type: Neutral
Formula: C22H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C22H16N4OS2/c27-20(23-17-12-10-16(11-13-17)15-6-2-1-3-7-15)14-28-21-24-25-22-26(21)18-8-4-5-9-19(18)29-22/h1-13H,14H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.529 g/mol  logS: -8.95299  SlogP: 5.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096651  Sterimol/B1: 2.62142  Sterimol/B2: 2.81809  Sterimol/B3: 3.51689
  Sterimol/B4: 6.47869  Sterimol/L: 21.8352 
 
 Surface and Volume Properties
  Accessible surface: 673.986  Positive charged surface: 309.015  Negative charged surface: 354.713  Volume: 375.75
  Hydrophobic surface: 540.426  Hydrophilic surface: 133.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.