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CHEMBLOCK-ZINC04460818

 MMsINC code: MMs00552136
Type: Neutral
Formula: C16H14N2S2
SMILES:   s1c2cc(\N=C\c3ccc(cc3)C)ccc2nc1SC
InChI:   InChI=1/C16H14N2S2/c1-11-3-5-12(6-4-11)10-17-13-7-8-14-15(9-13)20-16(18-14)19-2/h3-10H,1-2H3/b17-10+

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Potential Energy
Epot(MMFF94)=47.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -6.09179  SlogP: 5.07722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142196  Sterimol/B1: 2.74212  Sterimol/B2: 3.02309  Sterimol/B3: 3.95207
  Sterimol/B4: 4.17628  Sterimol/L: 19.3816 
 
 Surface and Volume Properties
  Accessible surface: 564.3  Positive charged surface: 295.372  Negative charged surface: 268.928  Volume: 283.375
  Hydrophobic surface: 480.579  Hydrophilic surface: 83.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.