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PUBCHEM-ZINC02008600

 MMsINC code: MMs02847799
Type: Neutral
Formula: C14H21NO2S
SMILES:   S(CC(OC(CN(C)C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO2S/c1-11-5-7-13(8-6-11)18-10-14(16)17-12(2)9-15(3)4/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.393 g/mol  logS: -3.51347  SlogP: 2.58042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631191  Sterimol/B1: 3.17997  Sterimol/B2: 3.66023  Sterimol/B3: 4.24834
  Sterimol/B4: 5.53593  Sterimol/L: 16.7316 
 
 Surface and Volume Properties
  Accessible surface: 550.529  Positive charged surface: 380.306  Negative charged surface: 170.223  Volume: 274.125
  Hydrophobic surface: 467.138  Hydrophilic surface: 83.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02847800
PUBCHEM-ZINC02008600