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ASINEX-ZINC03379398

 MMsINC code: MMs00288651
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1cccc1C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C15H15NO3S/c1-11(12-6-3-2-4-7-12)16-14(17)10-19-15(18)13-8-5-9-20-13/h2-9,11H,10H2,1H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.84096  SlogP: 2.8778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441726  Sterimol/B1: 2.22111  Sterimol/B2: 2.26068  Sterimol/B3: 5.13209
  Sterimol/B4: 5.70558  Sterimol/L: 17.9905 
 
 Surface and Volume Properties
  Accessible surface: 545.736  Positive charged surface: 280.641  Negative charged surface: 265.095  Volume: 274.125
  Hydrophobic surface: 445.049  Hydrophilic surface: 100.687
 
 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.