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PUBCHEM-ZINC04002289

 MMsINC code: MMs03086686
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1ncccc1)c1ccccc1
InChI:   InChI=1/C13H12N2O4S/c16-13(17)10-15(12-8-4-5-9-14-12)20(18,19)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -2.17126  SlogP: 1.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127434  Sterimol/B1: 2.46919  Sterimol/B2: 4.65389  Sterimol/B3: 4.91187
  Sterimol/B4: 6.09635  Sterimol/L: 12.1816 
 
 Surface and Volume Properties
  Accessible surface: 478.451  Positive charged surface: 251.896  Negative charged surface: 226.555  Volume: 249.5
  Hydrophobic surface: 332.622  Hydrophilic surface: 145.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03086687
PUBCHEM-ZINC04002289