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CHEMBRIDGE-ZINC01162750

 MMsINC code: MMs00676610
Type: Tautomer
Formula: C22H18N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H18N2O4S/c1-28-16-8-6-15(7-9-16)19-18(20(25)17-5-3-11-29-17)21(26)22(27)24(19)13-14-4-2-10-23-12-14/h2-12,19,25H,13H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -4.22941  SlogP: 4.1355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161769  Sterimol/B1: 2.38289  Sterimol/B2: 2.76234  Sterimol/B3: 5.40943
  Sterimol/B4: 8.95065  Sterimol/L: 15.4123 
 
 Surface and Volume Properties
  Accessible surface: 594.188  Positive charged surface: 372.566  Negative charged surface: 221.622  Volume: 365.125
  Hydrophobic surface: 477.968  Hydrophilic surface: 116.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00676607
CHEMBRIDGE-ZINC01162750