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ASINEX-ZINC00272370

 MMsINC code: MMs00104886
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C16H18N2O2S/c1-11-6-8-18(9-7-11)16-17-15(20)14(21-16)10-12-2-4-13(19)5-3-12/h2-5,10-11,19H,6-9H2,1H3/b14-10-

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Potential Energy
Epot(MMFF94)=66.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.98686  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314413  Sterimol/B1: 2.50321  Sterimol/B2: 3.06456  Sterimol/B3: 4.29882
  Sterimol/B4: 7.08269  Sterimol/L: 16.5083 
 
 Surface and Volume Properties
  Accessible surface: 535.581  Positive charged surface: 350.121  Negative charged surface: 185.46  Volume: 285.25
  Hydrophobic surface: 362.338  Hydrophilic surface: 173.243
 
 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.