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ASINEX-ZINC01329795

 MMsINC code: MMs00236849
Type: Neutral
Formula: C21H24N4O4S2
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C21H24N4O4S2/c1-4-14-7-6-8-15(5-2)19(14)22-18(26)13-30-21-24-23-20(29-21)16-9-11-17(12-10-16)25-31(3,27)28/h6-12,25H,4-5,13H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -8.16084  SlogP: 3.96364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302832  Sterimol/B1: 2.4482  Sterimol/B2: 2.98762  Sterimol/B3: 4.61523
  Sterimol/B4: 9.20719  Sterimol/L: 23.2769 
 
 Surface and Volume Properties
  Accessible surface: 752.376  Positive charged surface: 410.862  Negative charged surface: 341.514  Volume: 411.25
  Hydrophobic surface: 480.29  Hydrophilic surface: 272.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.