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ENAMINE-ZINC02276673

 MMsINC code: MMs01249168
Type: Tautomer
Formula: C17H19NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)CCCCC
InChI:   InChI=1/C17H19NO3S/c1-2-3-5-10-14(19)18-16-15(17(20)21)13(11-22-16)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=55.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.70255  SlogP: 4.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199769  Sterimol/B1: 2.89734  Sterimol/B2: 3.38164  Sterimol/B3: 4.47588
  Sterimol/B4: 4.55487  Sterimol/L: 19.957 
 
 Surface and Volume Properties
  Accessible surface: 583.856  Positive charged surface: 347.329  Negative charged surface: 236.528  Volume: 303.125
  Hydrophobic surface: 448.423  Hydrophilic surface: 135.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01249167
ENAMINE-ZINC02276673