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ASINEX-ZINC01327621

 MMsINC code: MMs00235868
Type: Neutral
Formula: C23H28N4O4S2
SMILES:   S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(S(=O)(=O)N2CCCC
C2)cc1
InChI:   InChI=1/C23H28N4O4S2/c28-32(29,26-14-4-1-5-15-26)19-8-10-20(11-9-19)33(30,31)27-16-12-18(13-17-27)23-24-21-6-2-3-7-22(21)25-23/h2-3,6-11,18H,1,4-5,12-17H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.633 g/mol  logS: -4.47398  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703472  Sterimol/B1: 2.54576  Sterimol/B2: 3.44731  Sterimol/B3: 3.90374
  Sterimol/B4: 10.5572  Sterimol/L: 19.6485 
 
 Surface and Volume Properties
  Accessible surface: 738.827  Positive charged surface: 458.573  Negative charged surface: 280.254  Volume: 432.75
  Hydrophobic surface: 590.419  Hydrophilic surface: 148.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.