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NIH-ZINC02493876

 MMsINC code: MMs02524033
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C13H17NO4S/c1-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=30.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.43432  SlogP: 1.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676743  Sterimol/B1: 2.88957  Sterimol/B2: 2.93672  Sterimol/B3: 4.69095
  Sterimol/B4: 6.48427  Sterimol/L: 15.2535 
 
 Surface and Volume Properties
  Accessible surface: 498.329  Positive charged surface: 336.71  Negative charged surface: 161.619  Volume: 254.125
  Hydrophobic surface: 404.284  Hydrophilic surface: 94.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.