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PUBCHEM-ZINC01780525

 MMsINC code: MMs02820641
Type: Neutral
Formula: C22H18N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1\N=C\c1ccc(O)cc1)-c1ccccc1
InChI:   InChI=1/C22H18N4OS/c27-20-13-11-17(12-14-20)15-23-26-21(19-9-5-2-6-10-19)24-25-22(26)28-16-18-7-3-1-4-8-18/h1-15,27H,16H2/b23-15+

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Potential Energy
Epot(MMFF94)=109.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -7.59928  SlogP: 5.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064931  Sterimol/B1: 3.72597  Sterimol/B2: 3.92792  Sterimol/B3: 6.5148
  Sterimol/B4: 7.7061  Sterimol/L: 17.3837 
 
 Surface and Volume Properties
  Accessible surface: 683.916  Positive charged surface: 365.478  Negative charged surface: 318.438  Volume: 368.625
  Hydrophobic surface: 552.856  Hydrophilic surface: 131.06
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.