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NCID-ZINC05353510

 MMsINC code: MMs02454607
Type: Neutral
Formula: C19H16N2S
SMILES:   S(\C(=N\Nc1ccccc1)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N2S/c1-4-10-16(11-5-1)19(22-18-14-8-3-9-15-18)21-20-17-12-6-2-7-13-17/h1-15,20H/b21-19-

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Potential Energy
Epot(MMFF94)=92.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -6.17741  SlogP: 5.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122606  Sterimol/B1: 2.77418  Sterimol/B2: 4.06984  Sterimol/B3: 4.09968
  Sterimol/B4: 9.9748  Sterimol/L: 14.6166 
 
 Surface and Volume Properties
  Accessible surface: 567.176  Positive charged surface: 288.523  Negative charged surface: 278.653  Volume: 305.125
  Hydrophobic surface: 531.28  Hydrophilic surface: 35.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.