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PUBCHEM-ZINC06484123

 MMsINC code: MMs03760363
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(C)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CN1CCOCC1
InChI:   InChI=1/C17H21N3O3S/c1-22-14-5-3-13(4-6-14)11-15-16(21)20(17(18-15)24-2)12-19-7-9-23-10-8-19/h3-6,11H,7-10,12H2,1-2H3/b15-11+

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Potential Energy
Epot(MMFF94)=82.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.6204  SlogP: 1.887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906537  Sterimol/B1: 2.79528  Sterimol/B2: 3.87874  Sterimol/B3: 4.5824
  Sterimol/B4: 8.06407  Sterimol/L: 15.5936 
 
 Surface and Volume Properties
  Accessible surface: 604.411  Positive charged surface: 443.688  Negative charged surface: 160.723  Volume: 324.75
  Hydrophobic surface: 513.082  Hydrophilic surface: 91.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.