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PUBCHEM-ZINC01461778

 MMsINC code: MMs02809045
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S1(=O)(=O)N=C(N(CC(OC(=O)c2ccccc2)COc2ccccc2)C)c2c1cccc2
InChI:   InChI=1/C24H22N2O5S/c1-26(23-21-14-8-9-15-22(21)32(28,29)25-23)16-20(17-30-19-12-6-3-7-13-19)31-24(27)18-10-4-2-5-11-18/h2-15,20H,16-17H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -5.94203  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943666  Sterimol/B1: 2.12076  Sterimol/B2: 2.80458  Sterimol/B3: 6.09202
  Sterimol/B4: 10.0439  Sterimol/L: 18.5075 
 
 Surface and Volume Properties
  Accessible surface: 671.821  Positive charged surface: 398.866  Negative charged surface: 272.955  Volume: 408.375
  Hydrophobic surface: 584.026  Hydrophilic surface: 87.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.