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CHEMBLOCK-ZINC00064089

 MMsINC code: MMs00493016
Type: Neutral
Formula: C19H15N3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2[nH]ccc2)cc1)C
InChI:   InChI=1/C19H15N3S/c1-13-4-9-17-18(11-13)23-19(22-17)14-5-7-15(8-6-14)21-12-16-3-2-10-20-16/h2-12,20H,1H3/b21-12+

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Potential Energy
Epot(MMFF94)=58.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.75045  SlogP: 5.35042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881285  Sterimol/B1: 2.67336  Sterimol/B2: 2.81161  Sterimol/B3: 2.93721
  Sterimol/B4: 4.84173  Sterimol/L: 20.6449 
 
 Surface and Volume Properties
  Accessible surface: 594.645  Positive charged surface: 323.74  Negative charged surface: 270.904  Volume: 307.875
  Hydrophobic surface: 494.404  Hydrophilic surface: 100.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.