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ENAMINE-ZINC03297082

 MMsINC code: MMs01356524
Type: Neutral
Formula: C14H19NO3S
SMILES:   s1cccc1C(OCC(=O)N1CCCCC1CC)=O
InChI:   InChI=1/C14H19NO3S/c1-2-11-6-3-4-8-15(11)13(16)10-18-14(17)12-7-5-9-19-12/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -2.92299  SlogP: 2.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337418  Sterimol/B1: 2.48512  Sterimol/B2: 2.84674  Sterimol/B3: 3.24638
  Sterimol/B4: 7.68085  Sterimol/L: 15.6285 
 
 Surface and Volume Properties
  Accessible surface: 520.38  Positive charged surface: 322.286  Negative charged surface: 198.094  Volume: 267.125
  Hydrophobic surface: 435.186  Hydrophilic surface: 85.194
 
 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: no related molecules available.