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PUBCHEM-ZINC05214413

 MMsINC code: MMs03224645
Type: Neutral
Formula: C16H13NO5S2
SMILES:   S(=O)(=O)(Nc1ccc(S(O)(=O)=O)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H13NO5S2/c18-23(19,16-8-5-12-3-1-2-4-13(12)11-16)17-14-6-9-15(10-7-14)24(20,21)22/h1-11,17H,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -4.97467  SlogP: 2.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141218  Sterimol/B1: 2.6831  Sterimol/B2: 3.45875  Sterimol/B3: 3.99991
  Sterimol/B4: 8.43949  Sterimol/L: 13.8835 
 
 Surface and Volume Properties
  Accessible surface: 548.086  Positive charged surface: 244.662  Negative charged surface: 293.696  Volume: 297.125
  Hydrophobic surface: 346.093  Hydrophilic surface: 201.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03224646
PUBCHEM-ZINC05214413