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ASINEX-ZINC01381097

 MMsINC code: MMs00252952
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1cccc1C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C15H15NO3S/c1-11(19-15(18)13-8-5-9-20-13)14(17)16-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,16,17)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.84096  SlogP: 2.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569354  Sterimol/B1: 1.969  Sterimol/B2: 3.29491  Sterimol/B3: 3.94348
  Sterimol/B4: 5.79563  Sterimol/L: 18.0662 
 
 Surface and Volume Properties
  Accessible surface: 548.66  Positive charged surface: 281.863  Negative charged surface: 266.797  Volume: 270.5
  Hydrophobic surface: 446.995  Hydrophilic surface: 101.665
 
 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.