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PUBCHEM-ZINC04661756

 MMsINC code: MMs03149125
Type: Neutral
Formula: C20H13NO5S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(NC1=CC(=O)C(=O)c3c1cccc3)ccc2
InChI:   InChI=1/C20H13NO5S/c22-19-11-18(15-5-1-2-6-16(15)20(19)23)21-17-7-3-4-12-10-13(27(24,25)26)8-9-14(12)17/h1-11,21H,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.392 g/mol  logS: -6.23366  SlogP: 2.7392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103479  Sterimol/B1: 2.097  Sterimol/B2: 2.45317  Sterimol/B3: 5.72853
  Sterimol/B4: 7.28854  Sterimol/L: 16.3297 
 
 Surface and Volume Properties
  Accessible surface: 565.424  Positive charged surface: 251.279  Negative charged surface: 306.062  Volume: 319.25
  Hydrophobic surface: 346.252  Hydrophilic surface: 219.172
 
 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


MMs03149126
PUBCHEM-ZINC04661756