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PUBCHEM-ZINC05868785

 MMsINC code: MMs03424404
Type: Neutral
Formula: C13H16N2O2S2
SMILES:   s1ccc(C)c1C1NC(=S)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C13H16N2O2S2/c1-4-17-12(16)9-8(3)14-13(18)15-10(9)11-7(2)5-6-19-11/h5-6,10H,4H2,1-3H3,(H2,14,15,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=33.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.415 g/mol  logS: -4.02855  SlogP: 2.50792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19151  Sterimol/B1: 2.89426  Sterimol/B2: 3.09176  Sterimol/B3: 4.76786
  Sterimol/B4: 6.60327  Sterimol/L: 12.6036 
 
 Surface and Volume Properties
  Accessible surface: 486.408  Positive charged surface: 261.726  Negative charged surface: 224.682  Volume: 266.125
  Hydrophobic surface: 328.785  Hydrophilic surface: 157.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.