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NIH-ZINC05338467

MMsINC code: MMs02536760

Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(O)=O)c1ncccc1)c1ccccc1
InChI:   InChI=1/C19H16N2O4S/c22-19(23)16-11-9-15(10-12-16)14-21(18-8-4-5-13-20-18)26(24,25)17-6-2-1-3-7-17/h1-13H,14H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -3.91272  SlogP: 3.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909506  Sterimol/B1: 3.12075  Sterimol/B2: 3.197  Sterimol/B3: 4.46403
  Sterimol/B4: 8.0376  Sterimol/L: 16.6195 
 
 Surface and Volume Properties
  Accessible surface: 581.572  Positive charged surface: 313.147  Negative charged surface: 268.426  Volume: 328.75
  Hydrophobic surface: 431.075  Hydrophilic surface: 150.497
 
 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


MMs02536761
NIH-ZINC05338467