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CHEMBRIDGE-ZINC01162749

 MMsINC code: MMs00676605
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.199 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: 0.195422  Sterimol/B1: 2.42744  Sterimol/B2: 3.80678  Sterimol/B3: 4.77624
  Sterimol/B4: 12.2914  Sterimol/L: 14.5415 
 
 Surface and Volume Properties
  Accessible surface: 635.099  Positive charged surface: 391.865  Negative charged surface: 243.234  Volume: 369.75
  Hydrophobic surface: 516.737  Hydrophilic surface: 118.362
 
 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:


MMs00676603
CHEMBRIDGE-ZINC01162749