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ASINEX-ZINC01087867

 MMsINC code: MMs00228772
Type: Neutral
Formula: C18H21N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C18H21N3O4S2/c1-3-24-15-9-8-13(12-16(15)25-4-2)10-11-19-27(22,23)17-7-5-6-14-18(17)21-26-20-14/h5-9,12,19H,3-4,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -4.31716  SlogP: 3.00967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136129  Sterimol/B1: 3.31942  Sterimol/B2: 3.98639  Sterimol/B3: 5.8522
  Sterimol/B4: 7.14795  Sterimol/L: 17.1297 
 
 Surface and Volume Properties
  Accessible surface: 655.778  Positive charged surface: 418.129  Negative charged surface: 237.649  Volume: 357.75
  Hydrophobic surface: 428.505  Hydrophilic surface: 227.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.