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CHEMBLOCK-ZINC04524284

 MMsINC code: MMs00554989
Type: Neutral
Formula: C20H15N3S2
SMILES:   s1c2c(nc1S\C(=N/Nc1ccccc1)\c1ccccc1)cccc2
InChI:   InChI=1/C20H15N3S2/c1-3-9-15(10-4-1)19(23-22-16-11-5-2-6-12-16)25-20-21-17-13-7-8-14-18(17)24-20/h1-14,22H/b23-19+

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Potential Energy
Epot(MMFF94)=141.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -7.46426  SlogP: 5.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216754  Sterimol/B1: 2.70461  Sterimol/B2: 2.78864  Sterimol/B3: 3.27901
  Sterimol/B4: 8.98634  Sterimol/L: 16.5299 
 
 Surface and Volume Properties
  Accessible surface: 586.789  Positive charged surface: 292.959  Negative charged surface: 293.83  Volume: 333.875
  Hydrophobic surface: 540.531  Hydrophilic surface: 46.258
 
 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.