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ENAMINE-ZINC05549684

 MMsINC code: MMs01620860
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H17N3O3S2/c1-25-17(24)15-9-7-14(8-10-15)12-26-19-22-21-18(27-19)20-16(23)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=80.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -7.12732  SlogP: 4.06457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315083  Sterimol/B1: 3.03212  Sterimol/B2: 3.97467  Sterimol/B3: 4.56574
  Sterimol/B4: 5.65266  Sterimol/L: 22.7419 
 
 Surface and Volume Properties
  Accessible surface: 694.005  Positive charged surface: 395.386  Negative charged surface: 298.618  Volume: 360.25
  Hydrophobic surface: 520.954  Hydrophilic surface: 173.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.