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ASINEX-ZINC00918572

 MMsINC code: MMs00219982
Type: Neutral
Formula: C25H24N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C25H24N2O6S2/c1-2-31-19-5-7-22-17(13-19)12-18(25(28)26-22)15-27(16-20-4-3-11-34-20)35(29,30)21-6-8-23-24(14-21)33-10-9-32-23/h3-8,11-14H,2,9-10,15-16H2,1H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=81.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.607 g/mol  logS: -6.13444  SlogP: 4.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711292  Sterimol/B1: 3.51869  Sterimol/B2: 3.97022  Sterimol/B3: 4.58826
  Sterimol/B4: 6.70891  Sterimol/L: 19.5314 
 
 Surface and Volume Properties
  Accessible surface: 683.305  Positive charged surface: 400.307  Negative charged surface: 282.998  Volume: 447.875
  Hydrophobic surface: 532.16  Hydrophilic surface: 151.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.