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PUBCHEM-ZINC05161892

 MMsINC code: MMs03217363
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(Nc3ccc(N)cc3)cc2)c1
InChI:   InChI=1/C16H14N2O4S/c17-11-1-3-12(4-2-11)18-13-5-6-15-10(7-13)8-14(9-16(15)19)23(20,21)22/h1-9,18-19H,17H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.29208  SlogP: 2.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451456  Sterimol/B1: 2.68609  Sterimol/B2: 3.83598  Sterimol/B3: 5.42847
  Sterimol/B4: 5.52566  Sterimol/L: 14.8283 
 
 Surface and Volume Properties
  Accessible surface: 534.146  Positive charged surface: 282.427  Negative charged surface: 243.071  Volume: 281.25
  Hydrophobic surface: 289.544  Hydrophilic surface: 244.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs03217364
PUBCHEM-ZINC05161892