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ENAMINE-ZINC03361136

 MMsINC code: MMs01395971
Type: Ionized
Formula: C20H16NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C20H17NO4S/c22-20(23)17-10-6-11-18(14-17)26(24,25)21-19-12-5-4-9-16(19)13-15-7-2-1-3-8-15/h1-12,14,21H,13H2,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.0795  SlogP: 2.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43629  Sterimol/B1: 3.13357  Sterimol/B2: 3.34965  Sterimol/B3: 6.59738
  Sterimol/B4: 7.52741  Sterimol/L: 11.8943 
 
 Surface and Volume Properties
  Accessible surface: 528.121  Positive charged surface: 267.494  Negative charged surface: 260.628  Volume: 335.625
  Hydrophobic surface: 377.18  Hydrophilic surface: 150.941
 
 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:


MMs01395970
ENAMINE-ZINC03361136