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ENAMINE-ZINC02620305

 MMsINC code: MMs01254885
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(nnc1SCC(=O)c1cc(OC)c(OC)cc1)NCc1ccccc1
InChI:   InChI=1/C19H19N3O3S2/c1-24-16-9-8-14(10-17(16)25-2)15(23)12-26-19-22-21-18(27-19)20-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -6.7106  SlogP: 4.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166502  Sterimol/B1: 2.06771  Sterimol/B2: 3.61691  Sterimol/B3: 3.61915
  Sterimol/B4: 8.06487  Sterimol/L: 22.8132 
 
 Surface and Volume Properties
  Accessible surface: 701.156  Positive charged surface: 429.18  Negative charged surface: 271.976  Volume: 365.125
  Hydrophobic surface: 541.826  Hydrophilic surface: 159.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.