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ASINEX-ZINC00934185

 MMsINC code: MMs00226244
Type: Neutral
Formula: C26H29N5O5S
SMILES:   S(=O)(=O)(N(Cc1cc(OC)ccc1)CCc1cc(OC)c(OC)cc1)c1cc(C)c(-n2nnn
c2)cc1
InChI:   InChI=1/C26H29N5O5S/c1-19-14-23(9-10-24(19)31-18-27-28-29-31)37(32,33)30(17-21-6-5-7-22(15-21)34-2)13-12-20-8-11-25(35-3)26(16-20)36-4/h5-11,14-16,18H,12-13,17H2,1-4H3

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Potential Energy
Epot(MMFF94)=140.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.614 g/mol  logS: -4.87577  SlogP: 3.69649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133714  Sterimol/B1: 3.13044  Sterimol/B2: 4.99693  Sterimol/B3: 5.99575
  Sterimol/B4: 11.3262  Sterimol/L: 17.2882 
 
 Surface and Volume Properties
  Accessible surface: 805.524  Positive charged surface: 506.929  Negative charged surface: 266.127  Volume: 483.25
  Hydrophobic surface: 684.362  Hydrophilic surface: 121.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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.