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ASINEX-ZINC00917446

 MMsINC code: MMs00219274
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1
InChI:   InChI=1/C23H26N4O6S/c1-4-31-19-14-16(15-20(32-5-2)21(19)33-6-3)22(28)26-17-8-10-18(11-9-17)34(29,30)27-23-24-12-7-13-25-23/h7-15H,4-6H2,1-3H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -5.65408  SlogP: 3.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242808  Sterimol/B1: 2.54706  Sterimol/B2: 2.89969  Sterimol/B3: 4.46882
  Sterimol/B4: 11.1614  Sterimol/L: 20.6004 
 
 Surface and Volume Properties
  Accessible surface: 797.449  Positive charged surface: 534.204  Negative charged surface: 263.245  Volume: 436.5
  Hydrophobic surface: 565.24  Hydrophilic surface: 232.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.