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IFLAB-ZINC05241351

 MMsINC code: MMs02081170
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C18H18N2O3S2/c1-2-25(22,23)13-7-5-6-12(10-13)17(21)20-18-15(11-19)14-8-3-4-9-16(14)24-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=71.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -5.22752  SlogP: 3.54442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218037  Sterimol/B1: 2.47019  Sterimol/B2: 2.54123  Sterimol/B3: 4.09251
  Sterimol/B4: 7.50596  Sterimol/L: 18.7745 
 
 Surface and Volume Properties
  Accessible surface: 602.696  Positive charged surface: 344.022  Negative charged surface: 258.675  Volume: 331.25
  Hydrophobic surface: 425.06  Hydrophilic surface: 177.636
 
 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.