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PUBCHEM-ZINC05613850

 MMsINC code: MMs03324693
Type: Neutral
Formula: C20H16N2OS2
SMILES:   S1C(\C=C/2\c3c(N=C\2)cccc3)=C(O)N(c2ccc(cc2C)C)C1=S
InChI:   InChI=1/C20H16N2OS2/c1-12-7-8-17(13(2)9-12)22-19(23)18(25-20(22)24)10-14-11-21-16-6-4-3-5-15(14)16/h3-11,23H,1-2H3/b14-10+

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Potential Energy
Epot(MMFF94)=145.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -7.07864  SlogP: 5.66814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552115  Sterimol/B1: 3.28522  Sterimol/B2: 3.74964  Sterimol/B3: 4.57793
  Sterimol/B4: 6.63956  Sterimol/L: 18.8756 
 
 Surface and Volume Properties
  Accessible surface: 599.066  Positive charged surface: 303.701  Negative charged surface: 295.365  Volume: 338.25
  Hydrophobic surface: 439.7  Hydrophilic surface: 159.366
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.