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MAYBRIDGE-ZINC01043846

 MMsINC code: MMs02155326
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)c1c(noc1C)C
InChI:   InChI=1/C21H24N2O5S/c1-15-21(16(2)28-22-15)29(24,25)23(13-17-5-9-19(26-3)10-6-17)14-18-7-11-20(27-4)12-8-18/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.20813  SlogP: 4.23254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101059  Sterimol/B1: 2.66417  Sterimol/B2: 2.79935  Sterimol/B3: 5.68279
  Sterimol/B4: 7.6747  Sterimol/L: 18.3128 
 
 Surface and Volume Properties
  Accessible surface: 636.625  Positive charged surface: 388.472  Negative charged surface: 248.153  Volume: 384.25
  Hydrophobic surface: 538.474  Hydrophilic surface: 98.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.