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ASINEX-ZINC00918814

 MMsINC code: MMs00220100
Type: Neutral
Formula: C25H24ClN3O5S
SMILES:   Clc1cc(S(=O)(=O)N(CC2=Cc3cc(OC)c(OC)cc3NC2=O)Cc2cccnc2)ccc1C
InChI:   InChI=1/C25H24ClN3O5S/c1-16-6-7-20(11-21(16)26)35(31,32)29(14-17-5-4-8-27-13-17)15-19-9-18-10-23(33-2)24(34-3)12-22(18)28-25(19)30/h4-13H,14-15H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=98.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.002 g/mol  logS: -5.43796  SlogP: 4.55362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126183  Sterimol/B1: 2.25295  Sterimol/B2: 4.0773  Sterimol/B3: 5.41965
  Sterimol/B4: 13.0668  Sterimol/L: 15.7318 
 
 Surface and Volume Properties
  Accessible surface: 739.781  Positive charged surface: 479.896  Negative charged surface: 259.886  Volume: 449.5
  Hydrophobic surface: 611.998  Hydrophilic surface: 127.783
 
 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.