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PUBCHEM-ZINC02997671

 MMsINC code: MMs02977479
Type: Neutral
Formula: C22H14N2O6S
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)/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.428 g/mol  logS: -7.09484  SlogP: 4.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974189  Sterimol/B1: 2.14448  Sterimol/B2: 3.03191  Sterimol/B3: 3.75638
  Sterimol/B4: 8.94412  Sterimol/L: 20.4982 
 
 Surface and Volume Properties
  Accessible surface: 681.035  Positive charged surface: 354.198  Negative charged surface: 326.837  Volume: 373.125
  Hydrophobic surface: 382.251  Hydrophilic surface: 298.784
 
 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


MMs02977480
PUBCHEM-ZINC02997671