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ASINEX-ZINC00889114

 MMsINC code: MMs00209109
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)c1ccccc1OC)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C26H29N3O5S/c1-33-22-10-8-9-21(19-22)29(35(31,32)23-11-4-3-5-12-23)20-26(30)28-17-15-27(16-18-28)24-13-6-7-14-25(24)34-2/h3-14,19H,15-18,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -5.16023  SlogP: 3.2479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606654  Sterimol/B1: 2.44193  Sterimol/B2: 3.331  Sterimol/B3: 4.56396
  Sterimol/B4: 12.3957  Sterimol/L: 18.197 
 
 Surface and Volume Properties
  Accessible surface: 781.306  Positive charged surface: 518.238  Negative charged surface: 263.068  Volume: 459
  Hydrophobic surface: 690.87  Hydrophilic surface: 90.436
 
 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.