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ENAMINE-ZINC03553205

 MMsINC code: MMs01504846
Type: Neutral
Formula: C20H20N2O3S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(OCC(=O)NC(C)C)=O)cccc2
InChI:   InChI=1/C20H20N2O3S2/c1-13(2)21-18(23)11-25-19(24)15-9-7-14(8-10-15)12-26-20-22-16-5-3-4-6-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=69.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -6.66975  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020412  Sterimol/B1: 2.32708  Sterimol/B2: 3.02491  Sterimol/B3: 4.54409
  Sterimol/B4: 6.99459  Sterimol/L: 23.8246 
 
 Surface and Volume Properties
  Accessible surface: 705.436  Positive charged surface: 401.434  Negative charged surface: 304.003  Volume: 369.75
  Hydrophobic surface: 504.762  Hydrophilic surface: 200.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.