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PUBCHEM-ZINC02997671

 MMsINC code: MMs02977480
Type: Ionized
Formula: C22H12N2O6S-2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1cc(ccc1)C
(=O)[O-]
InChI:   InChI=1/C22H14N2O6S/c25-19-18(31-22(24-19)23-15-3-1-2-14(10-15)21(28)29)11-16-8-9-17(30-16)12-4-6-13(7-5-12)20(26)27/h1-11H,(H,26,27)(H,28,29)(H,23,24,25)/p-2/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.412 g/mol  logS: -7.61574  SlogP: 1.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56555e-07  Sterimol/B1: 2.18469  Sterimol/B2: 2.18531  Sterimol/B3: 3.74843
  Sterimol/B4: 8.909  Sterimol/L: 20.3947 
 
 Surface and Volume Properties
  Accessible surface: 678.746  Positive charged surface: 287.235  Negative charged surface: 391.511  Volume: 371.375
  Hydrophobic surface: 388.482  Hydrophilic surface: 290.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02977479
PUBCHEM-ZINC02997671