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ENAMINE-ZINC02657009

 MMsINC code: MMs01279661
Type: Neutral
Formula: C15H17NO2S
SMILES:   S(CC(=O)NCC(O)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO2S/c1-11(17)9-16-15(18)10-19-14-7-6-12-4-2-3-5-13(12)8-14/h2-8,11,17H,9-10H2,1H3,(H,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -4.5814  SlogP: 2.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125727  Sterimol/B1: 2.38923  Sterimol/B2: 3.42112  Sterimol/B3: 3.91861
  Sterimol/B4: 4.0101  Sterimol/L: 18.4483 
 
 Surface and Volume Properties
  Accessible surface: 532.388  Positive charged surface: 310.444  Negative charged surface: 211.672  Volume: 267.5
  Hydrophobic surface: 382.899  Hydrophilic surface: 149.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.