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ASINEX-ZINC00917868

 MMsINC code: MMs00219551
Type: Neutral
Formula: C24H22N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C24H22N2O6S2/c1-30-18-5-4-16-11-17(24(27)25-21(16)12-18)14-26(15-19-3-2-10-33-19)34(28,29)20-6-7-22-23(13-20)32-9-8-31-22/h2-7,10-13H,8-9,14-15H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=85.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.58 g/mol  logS: -5.80723  SlogP: 4.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801838  Sterimol/B1: 2.76877  Sterimol/B2: 3.55736  Sterimol/B3: 4.52167
  Sterimol/B4: 7.9941  Sterimol/L: 18.3037 
 
 Surface and Volume Properties
  Accessible surface: 660.403  Positive charged surface: 397.035  Negative charged surface: 263.369  Volume: 430.875
  Hydrophobic surface: 526.248  Hydrophilic surface: 134.155
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.