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ASINEX-ZINC00789053

 MMsINC code: MMs00164347
Type: Neutral
Formula: C22H28N2O6S2
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)-c1ccc(S(=O)(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C22H28N2O6S2/c25-31(26,23-15-19-3-1-13-29-19)21-9-5-17(6-10-21)18-7-11-22(12-8-18)32(27,28)24-16-20-4-2-14-30-20/h5-12,19-20,23-24H,1-4,13-16H2/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.606 g/mol  logS: -4.87726  SlogP: 2.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056012  Sterimol/B1: 2.35536  Sterimol/B2: 2.81139  Sterimol/B3: 5.79591
  Sterimol/B4: 7.27897  Sterimol/L: 22.1816 
 
 Surface and Volume Properties
  Accessible surface: 763.666  Positive charged surface: 466.462  Negative charged surface: 286.133  Volume: 422.625
  Hydrophobic surface: 580.432  Hydrophilic surface: 183.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.