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PUBCHEM-ZINC05614516

 MMsINC code: MMs03325025
Type: Neutral
Formula: C16H16N2S2
SMILES:   S(C(SC)=C(C(=C(C#N)C#N)c1ccccc1)CC)C
InChI:   InChI=1/C16H16N2S2/c1-4-14(16(19-2)20-3)15(13(10-17)11-18)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=71.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.45 g/mol  logS: -5.78144  SlogP: 4.83497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324837  Sterimol/B1: 2.56819  Sterimol/B2: 2.97886  Sterimol/B3: 5.99535
  Sterimol/B4: 7.1687  Sterimol/L: 13.4989 
 
 Surface and Volume Properties
  Accessible surface: 508.423  Positive charged surface: 262.733  Negative charged surface: 245.689  Volume: 297.125
  Hydrophobic surface: 341.278  Hydrophilic surface: 167.145
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.