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ASINEX-ZINC00877069

 MMsINC code: MMs00204171
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)c1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-17-7-9-21(10-8-17)29(26,27)24(19-5-4-6-20(15-19)28-3)16-22(25)23-13-11-18(2)12-14-23/h4-10,15,18H,11-14,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.98255  SlogP: 3.45742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978576  Sterimol/B1: 2.20918  Sterimol/B2: 2.72875  Sterimol/B3: 5.86808
  Sterimol/B4: 10.1381  Sterimol/L: 17.3185 
 
 Surface and Volume Properties
  Accessible surface: 690.726  Positive charged surface: 452.839  Negative charged surface: 237.887  Volume: 397.25
  Hydrophobic surface: 590.935  Hydrophilic surface: 99.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.