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CHEMDIV-ZINC03047994

 MMsINC code: MMs00907992
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)Nc3ccc(OC)cc3)c2C)cc1
InChI:   InChI=1/C22H24N2O5S/c1-15-19-14-18(30(26,27)24-12-4-3-5-13-24)10-11-20(19)29-21(15)22(25)23-16-6-8-17(28-2)9-7-16/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -5.83168  SlogP: 4.17672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375854  Sterimol/B1: 2.54833  Sterimol/B2: 3.07886  Sterimol/B3: 5.56727
  Sterimol/B4: 6.5122  Sterimol/L: 21.8121 
 
 Surface and Volume Properties
  Accessible surface: 695.307  Positive charged surface: 461.856  Negative charged surface: 227.941  Volume: 389.625
  Hydrophobic surface: 588.391  Hydrophilic surface: 106.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.