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IFLAB-ZINC04176309

 MMsINC code: MMs02026197
Type: Neutral
Formula: C23H15N3OS2
SMILES:   s1c2c(nc1-c1nc(sc1)NC(=O)c1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H15N3OS2/c27-21(17-12-10-16(11-13-17)15-6-2-1-3-7-15)26-23-25-19(14-28-23)22-24-18-8-4-5-9-20(18)29-22/h1-14H,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -8.59219  SlogP: 6.3391  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64122e-07  Sterimol/B1: 2.178  Sterimol/B2: 2.19204  Sterimol/B3: 3.4235
  Sterimol/B4: 6.95387  Sterimol/L: 22.9576 
 
 Surface and Volume Properties
  Accessible surface: 680.39  Positive charged surface: 304.801  Negative charged surface: 364.518  Volume: 376
  Hydrophobic surface: 577.638  Hydrophilic surface: 102.752
 
 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.