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ASINEX-ZINC00149079

 MMsINC code: MMs00082648
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1c(NC(=O)C2CCCCC2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C16H23NO3S/c1-3-12-10-13(16(19)20-4-2)15(21-12)17-14(18)11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=36.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -4.6306  SlogP: 4.00597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400505  Sterimol/B1: 2.30022  Sterimol/B2: 2.56428  Sterimol/B3: 3.67284
  Sterimol/B4: 10.3677  Sterimol/L: 14.9838 
 
 Surface and Volume Properties
  Accessible surface: 586.758  Positive charged surface: 423.405  Negative charged surface: 163.354  Volume: 304.125
  Hydrophobic surface: 483.442  Hydrophilic surface: 103.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.