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CHEMDIV-ZINC01196507

 MMsINC code: MMs00863982
Type: Neutral
Formula: C21H19NO6S2
SMILES:   S(=O)(=O)(c1cc(cc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)c1C)C)c1ccccc1
InChI:   InChI=1/C21H19NO6S2/c1-14-11-19(29(25,26)18-9-4-3-5-10-18)15(2)20(12-14)30(27,28)22-17-8-6-7-16(13-17)21(23)24/h3-13,22H,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.516 g/mol  logS: -5.61506  SlogP: 3.63524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432302  Sterimol/B1: 2.38801  Sterimol/B2: 2.52802  Sterimol/B3: 7.64475
  Sterimol/B4: 10.0995  Sterimol/L: 12.1948 
 
 Surface and Volume Properties
  Accessible surface: 598.742  Positive charged surface: 303.178  Negative charged surface: 295.565  Volume: 376.875
  Hydrophobic surface: 396.025  Hydrophilic surface: 202.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00863983
CHEMDIV-ZINC01196507