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OAKWOOD-ZINC04290543

 MMsINC code: MMs02551131
Type: Neutral
Formula: C12H14N2S2
SMILES:   S(\C(\S)=N/C#N)Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C12H14N2S2/c1-8-4-9(2)11(10(3)5-8)6-16-12(15)14-7-13/h4-5H,6H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=41.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.39 g/mol  logS: -5.73191  SlogP: 3.87834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572152  Sterimol/B1: 3.36071  Sterimol/B2: 3.95448  Sterimol/B3: 4.74631
  Sterimol/B4: 4.74712  Sterimol/L: 14.8668 
 
 Surface and Volume Properties
  Accessible surface: 476.985  Positive charged surface: 240.21  Negative charged surface: 236.775  Volume: 242.625
  Hydrophobic surface: 297.904  Hydrophilic surface: 179.081
 
 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.