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CHEMBRIDGE-ZINC00443864

 MMsINC code: MMs00616893
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1cccc1CC(=O)Nc1ccccc1C(OCC)=O
InChI:   InChI=1/C15H15NO3S/c1-2-19-15(18)12-7-3-4-8-13(12)16-14(17)10-11-6-5-9-20-11/h3-9H,2,10H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -3.93195  SlogP: 3.10597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460586  Sterimol/B1: 2.49373  Sterimol/B2: 3.02267  Sterimol/B3: 3.96068
  Sterimol/B4: 7.90022  Sterimol/L: 16.5521 
 
 Surface and Volume Properties
  Accessible surface: 539.359  Positive charged surface: 314.857  Negative charged surface: 224.502  Volume: 269.25
  Hydrophobic surface: 459.667  Hydrophilic surface: 79.692
 
 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.