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ENAMINE-ZINC03323801

 MMsINC code: MMs01371805
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c2c(nc1SCCCC(=O)Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C19H20N2OS2/c1-13-9-10-14(2)16(12-13)20-18(22)8-5-11-23-19-21-15-6-3-4-7-17(15)24-19/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -6.40764  SlogP: 5.42414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097097  Sterimol/B1: 1.98218  Sterimol/B2: 2.23417  Sterimol/B3: 3.26413
  Sterimol/B4: 7.57627  Sterimol/L: 21.0772 
 
 Surface and Volume Properties
  Accessible surface: 645.798  Positive charged surface: 368.263  Negative charged surface: 277.535  Volume: 339.625
  Hydrophobic surface: 542.817  Hydrophilic surface: 102.981
 
 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.