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ASINEX-ZINC00274791

 MMsINC code: MMs00105626
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C14H14N2O2S/c17-11-5-3-10(4-6-11)9-12-13(18)15-14(19-12)16-7-1-2-8-16/h3-6,9,17H,1-2,7-8H2/b12-9-

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Potential Energy
Epot(MMFF94)=62.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.26987  SlogP: 2.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216625  Sterimol/B1: 2.29199  Sterimol/B2: 3.40182  Sterimol/B3: 3.6883
  Sterimol/B4: 6.07442  Sterimol/L: 15.339 
 
 Surface and Volume Properties
  Accessible surface: 501.85  Positive charged surface: 318.905  Negative charged surface: 182.945  Volume: 253.375
  Hydrophobic surface: 343.681  Hydrophilic surface: 158.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.