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ASINEX-ZINC04471853

 MMsINC code: MMs00339260
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1\C(=C/c2ccccc2OCC=C)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H21N3O3S/c1-3-12-25-16-7-5-4-6-15(16)13-17-18(24)20-19(26-17)22-10-8-21(9-11-22)14(2)23/h3-7,13H,1,8-12H2,2H3/b17-13+

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Potential Energy
Epot(MMFF94)=97.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.84883  SlogP: 2.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267669  Sterimol/B1: 2.81607  Sterimol/B2: 4.1605  Sterimol/B3: 4.4854
  Sterimol/B4: 6.93261  Sterimol/L: 19.7577 
 
 Surface and Volume Properties
  Accessible surface: 639.173  Positive charged surface: 405.446  Negative charged surface: 233.727  Volume: 348.875
  Hydrophobic surface: 441.172  Hydrophilic surface: 198.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.