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ASINEX-ZINC00934222

 MMsINC code: MMs00226264
Type: Neutral
Formula: C25H27N5O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1OCC)Cc1ccc(OC)cc1)c1cc(OC)c(-n2nnnc2)cc
1
InChI:   InChI=1/C25H27N5O5S/c1-4-35-24-8-6-5-7-20(24)17-29(16-19-9-11-21(33-2)12-10-19)36(31,32)22-13-14-23(25(15-22)34-3)30-18-26-27-28-30/h5-15,18H,4,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.587 g/mol  logS: -4.98104  SlogP: 4.0021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527899  Sterimol/B1: 3.43102  Sterimol/B2: 4.11636  Sterimol/B3: 5.17466
  Sterimol/B4: 6.38981  Sterimol/L: 19.9854 
 
 Surface and Volume Properties
  Accessible surface: 683.854  Positive charged surface: 428.179  Negative charged surface: 222.211  Volume: 460.75
  Hydrophobic surface: 576.352  Hydrophilic surface: 107.502
 
 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.