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ASINEX-ZINC01365505

 MMsINC code: MMs00248603
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O5S/c1-27-18-7-5-16(6-8-18)14-22-21(24)17-4-3-13-23(15-17)29(25,26)20-11-9-19(28-2)10-12-20/h5-12,17H,3-4,13-15H2,1-2H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -3.64853  SlogP: 2.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916192  Sterimol/B1: 4.02052  Sterimol/B2: 4.25349  Sterimol/B3: 4.58577
  Sterimol/B4: 8.06025  Sterimol/L: 17.3666 
 
 Surface and Volume Properties
  Accessible surface: 699.755  Positive charged surface: 481.634  Negative charged surface: 218.121  Volume: 390.125
  Hydrophobic surface: 577.995  Hydrophilic surface: 121.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.