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PUBCHEM-ZINC01863765

 MMsINC code: MMs02828588
Type: Neutral
Formula: C21H17N3S
SMILES:   s1cc(nc1-c1c2c(n(c1)C)cccc2)-c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H17N3S/c1-23-11-16(14-7-3-5-9-19(14)23)18-13-25-21(22-18)17-12-24(2)20-10-6-4-8-15(17)20/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=71.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.454 g/mol  logS: -5.70317  SlogP: 6.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00392526  Sterimol/B1: 2.19601  Sterimol/B2: 2.51303  Sterimol/B3: 3.46699
  Sterimol/B4: 6.80851  Sterimol/L: 17.2909 
 
 Surface and Volume Properties
  Accessible surface: 593.536  Positive charged surface: 325.831  Negative charged surface: 250.741  Volume: 334.625
  Hydrophobic surface: 539.675  Hydrophilic surface: 53.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.