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ASINEX-ZINC01357830

 MMsINC code: MMs00244962
Type: Neutral
Formula: C15H22N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)CC)CC1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C15H22N2O6S2/c1-3-23-15(18)13-5-7-14(8-6-13)25(21,22)17-11-9-16(10-12-17)24(19,20)4-2/h5-8H,3-4,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.481 g/mol  logS: -2.36747  SlogP: 0.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055589  Sterimol/B1: 2.3743  Sterimol/B2: 3.88913  Sterimol/B3: 4.75173
  Sterimol/B4: 6.80501  Sterimol/L: 20.479 
 
 Surface and Volume Properties
  Accessible surface: 624.127  Positive charged surface: 388.171  Negative charged surface: 235.956  Volume: 332.5
  Hydrophobic surface: 435.914  Hydrophilic surface: 188.213
 
 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.