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IFLAB-ZINC05241542

 MMsINC code: MMs02081267
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(SCC)cc1
InChI:   InChI=1/C18H18N2OS2/c1-2-22-13-9-7-12(8-10-13)17(21)20-18-15(11-19)14-5-3-4-6-16(14)23-18/h7-10H,2-6H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=70.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.10823  SlogP: 4.86282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102325  Sterimol/B1: 2.93435  Sterimol/B2: 2.97208  Sterimol/B3: 4.19746
  Sterimol/B4: 5.87116  Sterimol/L: 19.2405 
 
 Surface and Volume Properties
  Accessible surface: 600.996  Positive charged surface: 358.802  Negative charged surface: 242.194  Volume: 322.875
  Hydrophobic surface: 443.855  Hydrophilic surface: 157.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.