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ENAMINE-ZINC03233753

 MMsINC code: MMs01320493
Type: Neutral
Formula: C21H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NNC(=C)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C21H24N4O5S/c1-15(17-5-3-7-19(13-17)22-16(2)26)23-24-21(27)18-6-4-8-20(14-18)31(28,29)25-9-11-30-12-10-25/h3-8,13-14,23H,1,9-12H2,2H3,(H,22,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.512 g/mol  logS: -3.97247  SlogP: 1.5712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244314  Sterimol/B1: 2.51151  Sterimol/B2: 5.11184  Sterimol/B3: 5.22682
  Sterimol/B4: 5.32529  Sterimol/L: 22.9885 
 
 Surface and Volume Properties
  Accessible surface: 721.986  Positive charged surface: 423.619  Negative charged surface: 298.367  Volume: 399
  Hydrophobic surface: 515.294  Hydrophilic surface: 206.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.