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ENAMINE-ZINC03606768

 MMsINC code: MMs01522749
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C24H24N2O5S/c1-4-15-26(19-10-6-5-7-11-19)32(28,29)21-12-8-9-18(16-21)24(27)25-22-14-13-20(30-2)17-23(22)31-3/h4-14,16-17H,1,15H2,2-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.68928  SlogP: 4.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510442  Sterimol/B1: 2.80366  Sterimol/B2: 4.25758  Sterimol/B3: 5.16606
  Sterimol/B4: 8.6835  Sterimol/L: 19.4266 
 
 Surface and Volume Properties
  Accessible surface: 734.776  Positive charged surface: 461.91  Negative charged surface: 272.866  Volume: 419.625
  Hydrophobic surface: 592.178  Hydrophilic surface: 142.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.