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IFLAB-ZINC05241114

 MMsINC code: MMs02081040
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C18H18N2OS2/c1-2-22-13-7-5-6-12(10-13)17(21)20-18-15(11-19)14-8-3-4-9-16(14)23-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=68.404 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: 0.00986735  Sterimol/B1: 2.94021  Sterimol/B2: 2.96611  Sterimol/B3: 3.03317
  Sterimol/B4: 6.8155  Sterimol/L: 19.7551 
 
 Surface and Volume Properties
  Accessible surface: 600.966  Positive charged surface: 360.954  Negative charged surface: 240.012  Volume: 323
  Hydrophobic surface: 443.275  Hydrophilic surface: 157.691
 
 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.