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PUBCHEM-ZINC06568003

 MMsINC code: MMs03801952
Type: Neutral
Formula: C19H13NO4S
SMILES:   S(O)(=O)(=O)c1cc2c3c(nc(cc3)-c3ccccc3O)ccc2cc1
InChI:   InChI=1/C19H13NO4S/c21-19-4-2-1-3-15(19)18-10-8-14-16-11-13(25(22,23)24)7-5-12(16)6-9-17(14)20-18/h1-11,21H,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -5.9346  SlogP: 3.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00789029  Sterimol/B1: 2.66182  Sterimol/B2: 2.84437  Sterimol/B3: 2.94234
  Sterimol/B4: 7.06073  Sterimol/L: 17.3446 
 
 Surface and Volume Properties
  Accessible surface: 557.895  Positive charged surface: 244.968  Negative charged surface: 290.784  Volume: 301.625
  Hydrophobic surface: 383.201  Hydrophilic surface: 174.694
 
 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


MMs03801953
PUBCHEM-ZINC06568003