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ASINEX-ZINC01329445

 MMsINC code: MMs00236666
Type: Neutral
Formula: C24H23N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ncccc1-c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C24H23N5O3S2/c30-22(26-17-9-11-18(12-10-17)34(31,32)29-14-3-4-15-29)16-33-24-19(6-5-13-25-24)23-27-20-7-1-2-8-21(20)28-23/h1-2,5-13H,3-4,14-16H2,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.612 g/mol  logS: -7.02713  SlogP: 4.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286933  Sterimol/B1: 2.73846  Sterimol/B2: 4.32693  Sterimol/B3: 4.42466
  Sterimol/B4: 10.8781  Sterimol/L: 21.5361 
 
 Surface and Volume Properties
  Accessible surface: 778.98  Positive charged surface: 490.006  Negative charged surface: 288.974  Volume: 438.625
  Hydrophobic surface: 622.753  Hydrophilic surface: 156.227
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.