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IFLAB-ZINC04585849

 MMsINC code: MMs02063945
Type: Neutral
Formula: C16H16N2O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C16H16N2O3S2/c1-4-23(20,21)13-7-5-6-12(8-13)15(19)18-16-14(9-17)10(2)11(3)22-16/h5-8H,4H2,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -4.61257  SlogP: 3.28252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228133  Sterimol/B1: 2.47755  Sterimol/B2: 3.14832  Sterimol/B3: 4.09301
  Sterimol/B4: 7.01917  Sterimol/L: 17.4102 
 
 Surface and Volume Properties
  Accessible surface: 580.276  Positive charged surface: 290.769  Negative charged surface: 289.507  Volume: 308
  Hydrophobic surface: 404.633  Hydrophilic surface: 175.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.