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ASINEX-ZINC00784347

 MMsINC code: MMs00163016
Type: Neutral
Formula: C24H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OCC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H27N3O6S/c1-4-33-20-9-7-19(8-10-20)27(17-24(28)26-16-18-6-5-13-25-15-18)34(29,30)21-11-12-22(31-2)23(14-21)32-3/h5-15H,4,16-17H2,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=117.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.561 g/mol  logS: -4.28298  SlogP: 3.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777507  Sterimol/B1: 2.26555  Sterimol/B2: 3.37756  Sterimol/B3: 5.03405
  Sterimol/B4: 14.8763  Sterimol/L: 19.0343 
 
 Surface and Volume Properties
  Accessible surface: 792.707  Positive charged surface: 566.745  Negative charged surface: 225.962  Volume: 447.25
  Hydrophobic surface: 639.88  Hydrophilic surface: 152.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.