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ENAMINE-ZINC02653899

 MMsINC code: MMs01277354
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c(nnc1SCc1ccccc1)NC(=O)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C20H21N3O2S2/c1-14(2)12-25-17-10-8-16(9-11-17)18(24)21-19-22-23-20(27-19)26-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=79.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -7.46525  SlogP: 5.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162996  Sterimol/B1: 2.76117  Sterimol/B2: 3.82466  Sterimol/B3: 4.539
  Sterimol/B4: 4.55397  Sterimol/L: 24.8759 
 
 Surface and Volume Properties
  Accessible surface: 715.263  Positive charged surface: 389.676  Negative charged surface: 325.586  Volume: 375.375
  Hydrophobic surface: 535.071  Hydrophilic surface: 180.192
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.