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ASINEX-ZINC00464345

 MMsINC code: MMs00135892
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C17H17N3O2S/c1-10-8-9-23-15(10)14-13(11(2)18-17(22)20-14)16(21)19-12-6-4-3-5-7-12/h3-9,14H,1-2H3,(H,19,21)(H2,18,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.07296  SlogP: 3.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18766  Sterimol/B1: 2.27568  Sterimol/B2: 2.78687  Sterimol/B3: 6.13175
  Sterimol/B4: 8.49771  Sterimol/L: 14.5682 
 
 Surface and Volume Properties
  Accessible surface: 531.586  Positive charged surface: 273.53  Negative charged surface: 258.056  Volume: 302.625
  Hydrophobic surface: 412.611  Hydrophilic surface: 118.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.