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ENAMINE-ZINC03291522

 MMsINC code: MMs01353568
Type: Ionized
Formula: C19H14NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H15NO4S/c21-19(22)16-7-4-8-18(13-16)25(23,24)20-17-11-9-15(10-12-17)14-5-2-1-3-6-14/h1-13,20H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.70295  SlogP: 2.5179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188121  Sterimol/B1: 4.20799  Sterimol/B2: 4.5287  Sterimol/B3: 4.76939
  Sterimol/B4: 5.62792  Sterimol/L: 14.4643 
 
 Surface and Volume Properties
  Accessible surface: 566.016  Positive charged surface: 260.626  Negative charged surface: 301.477  Volume: 318.375
  Hydrophobic surface: 394.131  Hydrophilic surface: 171.885
 
 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:


MMs01353567
ENAMINE-ZINC03291522