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PUBCHEM-ZINC00610636

 MMsINC code: MMs02712419
Type: Neutral
Formula: C15H14N2O2S2
SMILES:   S(C#N)c1cc(C)c(NS(=O)(=O)c2ccccc2)cc1C
InChI:   InChI=1/C15H14N2O2S2/c1-11-9-15(20-10-16)12(2)8-14(11)17-21(18,19)13-6-4-3-5-7-13/h3-9,17H,1-2H3

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Potential Energy
Epot(MMFF94)=62.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -4.82239  SlogP: 3.67742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304784  Sterimol/B1: 2.0564  Sterimol/B2: 3.66428  Sterimol/B3: 5.4889
  Sterimol/B4: 7.59403  Sterimol/L: 13.0756 
 
 Surface and Volume Properties
  Accessible surface: 512.202  Positive charged surface: 239.387  Negative charged surface: 272.815  Volume: 284.625
  Hydrophobic surface: 361.795  Hydrophilic surface: 150.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.