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ENAMINE-ZINC02630725

 MMsINC code: MMs01262018
Type: Neutral
Formula: C21H27N3O5S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)CC(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H27N3O5S2/c1-28-18-4-2-17(3-5-18)22-8-10-23(11-9-22)20(25)16-19-6-7-21(30-19)31(26,27)24-12-14-29-15-13-24/h2-7H,8-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.595 g/mol  logS: -3.73043  SlogP: 1.66887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409772  Sterimol/B1: 2.51354  Sterimol/B2: 3.43168  Sterimol/B3: 4.59532
  Sterimol/B4: 7.29187  Sterimol/L: 22.9465 
 
 Surface and Volume Properties
  Accessible surface: 732.332  Positive charged surface: 515.483  Negative charged surface: 216.849  Volume: 414.875
  Hydrophobic surface: 614.898  Hydrophilic surface: 117.434
 
 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.