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IFLAB-ZINC04167387

 MMsINC code: MMs02024743
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1nc(nc1SCC(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O2S2/c1-3-17-11(16)8-18-13-14-12(15-19-13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -6.23945  SlogP: 3.16872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00646224  Sterimol/B1: 2.37702  Sterimol/B2: 2.51187  Sterimol/B3: 3.48559
  Sterimol/B4: 4.15367  Sterimol/L: 19.8652 
 
 Surface and Volume Properties
  Accessible surface: 550.419  Positive charged surface: 342.502  Negative charged surface: 207.916  Volume: 266.125
  Hydrophobic surface: 403.244  Hydrophilic surface: 147.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.