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ENAMINE-ZINC02642596

 MMsINC code: MMs01269804
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   s1c2N=C(SCC(=O)C)N(Cc3ccc(cc3)C)C(=O)c2c(C)c1CC
InChI:   InChI=1/C20H22N2O2S2/c1-5-16-14(4)17-18(26-16)21-20(25-11-13(3)23)22(19(17)24)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3

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Potential Energy
Epot(MMFF94)=51.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -6.35447  SlogP: 5.15941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135041  Sterimol/B1: 2.25402  Sterimol/B2: 6.19448  Sterimol/B3: 6.35319
  Sterimol/B4: 7.61762  Sterimol/L: 14.5441 
 
 Surface and Volume Properties
  Accessible surface: 649.602  Positive charged surface: 394.165  Negative charged surface: 255.437  Volume: 365.75
  Hydrophobic surface: 539.859  Hydrophilic surface: 109.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.