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PUBCHEM-ZINC05459110

 MMsINC code: MMs03275973
Type: Neutral
Formula: C14H16N2S2
SMILES:   s1cccc1/C(=N\N=C(/CC)\c1sccc1)/CC
InChI:   InChI=1/C14H16N2S2/c1-3-11(13-7-5-9-17-13)15-16-12(4-2)14-8-6-10-18-14/h5-10H,3-4H2,1-2H3/b15-11-,16-12-

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Potential Energy
Epot(MMFF94)=88.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.428 g/mol  logS: -4.1221  SlogP: 4.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645545  Sterimol/B1: 2.10092  Sterimol/B2: 2.49327  Sterimol/B3: 3.68956
  Sterimol/B4: 7.75657  Sterimol/L: 13.9008 
 
 Surface and Volume Properties
  Accessible surface: 498.82  Positive charged surface: 265.39  Negative charged surface: 233.43  Volume: 266.75
  Hydrophobic surface: 442.214  Hydrophilic surface: 56.606
 
 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.