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PUBCHEM-ZINC06411792

 MMsINC code: MMs03714974
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(c1ccccc1)C1=NC(OC(CC)C)=CC(=O)N1C
InChI:   InChI=1/C15H18N2O2S/c1-4-11(2)19-13-10-14(18)17(3)15(16-13)20-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -4.66412  SlogP: 3.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2328  Sterimol/B1: 2.28384  Sterimol/B2: 2.49871  Sterimol/B3: 5.54639
  Sterimol/B4: 7.48263  Sterimol/L: 11.9187 
 
 Surface and Volume Properties
  Accessible surface: 498.664  Positive charged surface: 330.373  Negative charged surface: 168.291  Volume: 281.375
  Hydrophobic surface: 379.895  Hydrophilic surface: 118.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.