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ENAMINE-ZINC03456811

 MMsINC code: MMs01454530
Type: Ionized
Formula: C18H14NO4S-
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO4S/c20-18(21)15-7-5-13(6-8-15)12-19-24(22,23)17-10-9-14-3-1-2-4-16(14)11-17/h1-11,19H,12H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -5.09849  SlogP: 1.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126981  Sterimol/B1: 3.34003  Sterimol/B2: 3.43412  Sterimol/B3: 4.12657
  Sterimol/B4: 8.5185  Sterimol/L: 13.3531 
 
 Surface and Volume Properties
  Accessible surface: 538.769  Positive charged surface: 248.942  Negative charged surface: 285.073  Volume: 304.375
  Hydrophobic surface: 360.315  Hydrophilic surface: 178.454
 
 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:


MMs01454529
ENAMINE-ZINC03456811