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ENAMINE-ZINC06880588

 MMsINC code: MMs01708930
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   S(=O)(=O)(\N=C(/SC)\N1CCc2c(C1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O2S2/c1-14-7-9-17(10-8-14)24(21,22)19-18(23-2)20-12-11-15-5-3-4-6-16(15)13-20/h3-10H,11-13H2,1-2H3/b19-18-

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Potential Energy
Epot(MMFF94)=52.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -5.27237  SlogP: 3.72739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518978  Sterimol/B1: 3.26893  Sterimol/B2: 3.43574  Sterimol/B3: 4.36807
  Sterimol/B4: 8.06405  Sterimol/L: 17.8619 
 
 Surface and Volume Properties
  Accessible surface: 600.623  Positive charged surface: 342.465  Negative charged surface: 258.158  Volume: 333.25
  Hydrophobic surface: 518.883  Hydrophilic surface: 81.74
 
 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.