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PUBCHEM-ZINC06206822

 MMsINC code: MMs03614562
Type: Neutral
Formula: C20H16N4OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CSc2ncccn2)cc1)C
InChI:   InChI=1/C20H16N4OS2/c1-13-3-8-16-17(11-13)27-19(24-16)14-4-6-15(7-5-14)23-18(25)12-26-20-21-9-2-10-22-20/h2-11H,12H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=78.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -7.752  SlogP: 4.79252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539815  Sterimol/B1: 2.66564  Sterimol/B2: 2.73808  Sterimol/B3: 4.13504
  Sterimol/B4: 4.55654  Sterimol/L: 23.6542 
 
 Surface and Volume Properties
  Accessible surface: 672.949  Positive charged surface: 395.075  Negative charged surface: 277.874  Volume: 356.625
  Hydrophobic surface: 536.914  Hydrophilic surface: 136.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.