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PUBCHEM-ZINC06009194

 MMsINC code: MMs03487586
Type: Ionized
Formula: C19H14NO4S-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(Cc2ccc(cc2)C)C1=O
InChI:   InChI=1/C19H15NO4S/c1-12-2-4-14(5-3-12)11-20-17(21)16(25-19(20)24)10-13-6-8-15(9-7-13)18(22)23/h2-10H,11H2,1H3,(H,22,23)/p-1/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.45634  SlogP: 2.86142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716687  Sterimol/B1: 2.24822  Sterimol/B2: 3.79713  Sterimol/B3: 4.35232
  Sterimol/B4: 6.47286  Sterimol/L: 18.528 
 
 Surface and Volume Properties
  Accessible surface: 588.154  Positive charged surface: 290.551  Negative charged surface: 297.603  Volume: 317.125
  Hydrophobic surface: 388.475  Hydrophilic surface: 199.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03487585
PUBCHEM-ZINC06009194