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ENAMINE-ZINC02615973

 MMsINC code: MMs01252365
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c2c(nc1CSCC(=O)Nc1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C19H20N2OS2/c1-12-8-13(2)19(14(3)9-12)21-17(22)10-23-11-18-20-15-6-4-5-7-16(15)24-18/h4-9H,10-11H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=101.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -5.65854  SlogP: 5.35986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567641  Sterimol/B1: 2.66124  Sterimol/B2: 2.79904  Sterimol/B3: 5.18875
  Sterimol/B4: 6.0089  Sterimol/L: 20.0958 
 
 Surface and Volume Properties
  Accessible surface: 635.369  Positive charged surface: 366.159  Negative charged surface: 269.211  Volume: 342.25
  Hydrophobic surface: 552.246  Hydrophilic surface: 83.123
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.