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NCID-ZINC01669821

 MMsINC code: MMs02305903
Type: Ionized
Formula: C22H15NO6S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])cc2N(c2ccccc2)c2ccccc2
)ccc1
InChI:   InChI=1/C22H17NO6S2/c24-30(25,26)19-14-16-8-7-13-21(31(27,28)29)22(16)20(15-19)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H,(H,24,25,26)(H,27,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -7.08107  SlogP: 4.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386423  Sterimol/B1: 4.18762  Sterimol/B2: 4.34923  Sterimol/B3: 6.10088
  Sterimol/B4: 8.49761  Sterimol/L: 13.2783 
 
 Surface and Volume Properties
  Accessible surface: 622.459  Positive charged surface: 252.333  Negative charged surface: 364.448  Volume: 380.875
  Hydrophobic surface: 438.942  Hydrophilic surface: 183.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs02305902
NCID-ZINC01669821