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ENAMINE-ZINC04206041

 MMsINC code: MMs01533941
Type: Ionized
Formula: C15H14NO4S-
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C15H15NO4S/c1-11-7-8-13(15(17)18)9-14(11)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -3.38108  SlogP: 1.10342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15061  Sterimol/B1: 2.18709  Sterimol/B2: 4.26667  Sterimol/B3: 4.33605
  Sterimol/B4: 8.0935  Sterimol/L: 14.6893 
 
 Surface and Volume Properties
  Accessible surface: 519.296  Positive charged surface: 240.781  Negative charged surface: 278.515  Volume: 274.625
  Hydrophobic surface: 352.019  Hydrophilic surface: 167.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01533940
ENAMINE-ZINC04206041