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ENAMINE-ZINC02656572

 MMsINC code: MMs01279353
Type: Neutral
Formula: C13H21NO3S
SMILES:   S(=O)(=O)(NCCCOC)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H21NO3S/c1-10-8-11(2)13(12(3)9-10)18(15,16)14-6-5-7-17-4/h8-9,14H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=42.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.381 g/mol  logS: -2.36213  SlogP: 1.92666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144383  Sterimol/B1: 2.21571  Sterimol/B2: 2.35829  Sterimol/B3: 5.71524
  Sterimol/B4: 7.10343  Sterimol/L: 15.2415 
 
 Surface and Volume Properties
  Accessible surface: 511.46  Positive charged surface: 353.504  Negative charged surface: 157.955  Volume: 262.25
  Hydrophobic surface: 436.299  Hydrophilic surface: 75.161
 
 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.