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PUBCHEM-ZINC02777878

 MMsINC code: MMs02922992
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S=C1N\C(=C\c2cccc(CC=C)c2O)\C(=O)N1CC
InChI:   InChI=1/C15H16N2O2S/c1-3-6-10-7-5-8-11(13(10)18)9-12-14(19)17(4-2)15(20)16-12/h3,5,7-9,18H,1,4,6H2,2H3,(H,16,20)/b12-9-

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Potential Energy
Epot(MMFF94)=62.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.73214  SlogP: 2.19817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323595  Sterimol/B1: 2.36985  Sterimol/B2: 3.16399  Sterimol/B3: 3.57439
  Sterimol/B4: 5.60788  Sterimol/L: 16.9706 
 
 Surface and Volume Properties
  Accessible surface: 531.176  Positive charged surface: 296.222  Negative charged surface: 234.954  Volume: 274.5
  Hydrophobic surface: 310.724  Hydrophilic surface: 220.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.