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ASINEX-ZINC00133248

 MMsINC code: MMs00080618
Type: Tautomer
Formula: C16H17N3O3S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C16H17N3O3S/c1-11(20)18-6-8-19(9-7-18)16-17-15(22)14(23-16)10-12-2-4-13(21)5-3-12/h2-5,10,21H,6-9H2,1H3/b14-10-

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Potential Energy
Epot(MMFF94)=91.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.94027  SlogP: 1.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285617  Sterimol/B1: 2.54807  Sterimol/B2: 2.78575  Sterimol/B3: 3.41231
  Sterimol/B4: 7.92387  Sterimol/L: 16.8296 
 
 Surface and Volume Properties
  Accessible surface: 561.492  Positive charged surface: 354.556  Negative charged surface: 206.936  Volume: 300.375
  Hydrophobic surface: 366.002  Hydrophilic surface: 195.49
 
 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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Parent related molecule:


MMs00080617
ASINEX-ZINC00133248