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ENAMINE-ZINC03237580

 MMsINC code: MMs01322875
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1cccc1C(OCC(=O)N(CC)c1ccccc1)=O
InChI:   InChI=1/C15H15NO3S/c1-2-16(12-7-4-3-5-8-12)14(17)11-19-15(18)13-9-6-10-20-13/h3-10H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=73.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.79093  SlogP: 2.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581023  Sterimol/B1: 2.56295  Sterimol/B2: 2.66573  Sterimol/B3: 4.58026
  Sterimol/B4: 6.94688  Sterimol/L: 16.6409 
 
 Surface and Volume Properties
  Accessible surface: 535.946  Positive charged surface: 274.737  Negative charged surface: 261.209  Volume: 271.625
  Hydrophobic surface: 443.308  Hydrophilic surface: 92.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.