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ASINEX-ZINC01381114

 MMsINC code: MMs00252966
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1cccc1C(OC(C(C)C)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C16H23NO3S/c1-11(2)14(20-16(19)13-9-6-10-21-13)15(18)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.94774  SlogP: 3.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683749  Sterimol/B1: 2.51316  Sterimol/B2: 2.8519  Sterimol/B3: 4.17644
  Sterimol/B4: 7.0876  Sterimol/L: 16.9577 
 
 Surface and Volume Properties
  Accessible surface: 564.007  Positive charged surface: 353.033  Negative charged surface: 210.974  Volume: 300
  Hydrophobic surface: 472.677  Hydrophilic surface: 91.33
 
 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.