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PUBCHEM-ZINC01381147

 MMsINC code: MMs02800732
Type: Neutral
Formula: C14H19NO3S
SMILES:   s1cccc1C(OC(CC)C(=O)NC1CCCC1)=O
InChI:   InChI=1/C14H19NO3S/c1-2-11(13(16)15-10-6-3-4-7-10)18-14(17)12-8-5-9-19-12/h5,8-11H,2-4,6-7H2,1H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.23075  SlogP: 2.7423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645024  Sterimol/B1: 2.36312  Sterimol/B2: 2.9043  Sterimol/B3: 3.79798
  Sterimol/B4: 6.69181  Sterimol/L: 16.4054 
 
 Surface and Volume Properties
  Accessible surface: 528.947  Positive charged surface: 316.466  Negative charged surface: 212.481  Volume: 270.375
  Hydrophobic surface: 447.14  Hydrophilic surface: 81.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.