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OTAVA-ZINC01926343

 MMsINC code: MMs02568267
Type: Neutral
Formula: C23H17NO6S
SMILES:   S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H17NO6S/c25-20-12-8-16(24-31(29,30)17-9-5-15(6-10-17)23(27)28)13-19(20)22-18-4-2-1-3-14(18)7-11-21(22)26/h1-13,24-26H,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.456 g/mol  logS: -6.59648  SlogP: 4.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128446  Sterimol/B1: 3.17578  Sterimol/B2: 5.20237  Sterimol/B3: 5.56361
  Sterimol/B4: 5.69847  Sterimol/L: 16.1059 
 
 Surface and Volume Properties
  Accessible surface: 648.99  Positive charged surface: 340.038  Negative charged surface: 300.673  Volume: 376.5
  Hydrophobic surface: 401.149  Hydrophilic surface: 247.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02568268
OTAVA-ZINC01926343