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PUBCHEM-ZINC05042224

 MMsINC code: MMs03192267
Type: Neutral
Formula: C14H16N2OS2
SMILES:   S(CCSC=1NC(=O)C=C(N=1)C)c1ccc(cc1)C
InChI:   InChI=1/C14H16N2OS2/c1-10-3-5-12(6-4-10)18-7-8-19-14-15-11(2)9-13(17)16-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=15.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.427 g/mol  logS: -5.31026  SlogP: 3.20992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077815  Sterimol/B1: 2.37816  Sterimol/B2: 2.51222  Sterimol/B3: 3.79342
  Sterimol/B4: 4.68981  Sterimol/L: 17.8538 
 
 Surface and Volume Properties
  Accessible surface: 550.513  Positive charged surface: 306.939  Negative charged surface: 243.574  Volume: 274.25
  Hydrophobic surface: 388.733  Hydrophilic surface: 161.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.