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PUBCHEM-ZINC06919727

 MMsINC code: MMs03902792
Type: Neutral
Formula: C14H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H10N2O4S/c15-9-11-4-1-2-7-13(11)16-21(19,20)12-6-3-5-10(8-12)14(17)18/h1-8,16H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.31 g/mol  logS: -3.36705  SlogP: 2.05728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260643  Sterimol/B1: 2.48036  Sterimol/B2: 3.95936  Sterimol/B3: 5.02083
  Sterimol/B4: 7.25317  Sterimol/L: 10.863 
 
 Surface and Volume Properties
  Accessible surface: 481.465  Positive charged surface: 229.268  Negative charged surface: 252.196  Volume: 255.375
  Hydrophobic surface: 246.64  Hydrophilic surface: 234.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03902793
PUBCHEM-ZINC06919727