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ASINEX-ZINC01329727

 MMsINC code: MMs00236809
Type: Neutral
Formula: C26H27N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ncc(cc1)-c1[nH]c2cc(C)
c(cc2n1)C
InChI:   InChI=1/C26H27N5O3S2/c1-17-13-22-23(14-18(17)2)30-26(29-22)19-5-10-25(27-15-19)35-16-24(32)28-20-6-8-21(9-7-20)36(33,34)31-11-3-4-12-31/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.666 g/mol  logS: -7.97497  SlogP: 4.75704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162899  Sterimol/B1: 2.28747  Sterimol/B2: 4.32762  Sterimol/B3: 4.42343
  Sterimol/B4: 7.93493  Sterimol/L: 27.0134 
 
 Surface and Volume Properties
  Accessible surface: 842.478  Positive charged surface: 521.285  Negative charged surface: 321.193  Volume: 475.875
  Hydrophobic surface: 663.916  Hydrophilic surface: 178.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.