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PUBCHEM-ZINC05797186

 MMsINC code: MMs03390280
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S\1\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(C)/C/1=N\c1ccc(cc1
)C
InChI:   InChI=1/C22H19N3O3S/c1-14-7-9-16(10-8-14)23-22-24(2)21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,13H2,1-2H3,(H,26,27)/b19-11+,23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.55697  SlogP: 4.53452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534601  Sterimol/B1: 2.48389  Sterimol/B2: 4.58643  Sterimol/B3: 5.20793
  Sterimol/B4: 6.36534  Sterimol/L: 18.2997 
 
 Surface and Volume Properties
  Accessible surface: 659.081  Positive charged surface: 374.004  Negative charged surface: 280.161  Volume: 372.875
  Hydrophobic surface: 476.011  Hydrophilic surface: 183.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03390281
PUBCHEM-ZINC05797186