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ENAMINE-ZINC06586266

 MMsINC code: MMs01678346
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S1C=C(N2C1=NC(=CC2=O)CN(Cc1ccc(OCC=C)cc1)C)c1ccccc1
InChI:   InChI=1/C24H23N3O2S/c1-3-13-29-21-11-9-18(10-12-21)15-26(2)16-20-14-23(28)27-22(17-30-24(27)25-20)19-7-5-4-6-8-19/h3-12,14,17H,1,13,15-16H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -5.7788  SlogP: 4.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627221  Sterimol/B1: 2.58472  Sterimol/B2: 4.29473  Sterimol/B3: 4.90985
  Sterimol/B4: 6.61269  Sterimol/L: 22.5919 
 
 Surface and Volume Properties
  Accessible surface: 725.081  Positive charged surface: 423.098  Negative charged surface: 301.983  Volume: 404.625
  Hydrophobic surface: 546.54  Hydrophilic surface: 178.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01678347
ENAMINE-ZINC06586266